The physical and biological properties of chemical compounds are modelled using chemical graph theory. The geometric structure of chemical compounds can be modelled using a variety of topological indices derived from graph theory. The chemical structures, physicochemical characteristics, and biological activities are predicted by the topological indices using the real numbers derived from the molecular compound. The topological index’s first use was to identify the physical characteristics of alkenes. A topological index is a molecular structure descriptor calculated from a chemical compound’s molecular graph describing its topology. When applied to a chemical compound’s molecular structure, it tells the theoretical properties. The chemical structure is studied as a graph, where elements are denoted as vertices, and chemical bonds are called edges. In this study, we have computed some novel topological indices named as modified neighborhood version of the forgotten topological index F N ∗ , the neighborhood version of the first multiplicative Zagreb   M 1 ∗ , the neighborhood version of the second Zagreb index M 2 ∗ , the neighborhood version of hyper-Zagreb index HM N , the Sambor topological index SO G , and the Sambor reduced topological index SO red G for the Sudoku nanosheet and derived formulas for them. Based on the derived formulas, the numerical results of the understudy nanosheet’s physical and chemical properties are investigated. Our computed results are undoubtedly helpful in understanding the topology of the understudy nanosheet. These computed indices have the best correlation with acentric factor and entropy; therefore, they are effective in QSPRs and QSARs analysis with complete accuracy.

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Metal–Organic Networks (MONs) are made by chemical molecules that contain metal ions and organic ligands. A crystalline porous solid called Metal–Organic Networks (MONs) is made up of a $$3D$$ 3 D metal network of ions held in place by a multidentate ligand. (MONs) can be used for gas storage, purification drug delivery, gas separation, catalysis, and sensing applications. There is enormous potential for effective integration and research of MONs in diverse applications. Molecular descriptors are arithmetic measures that reveal a chemical substance's physical and chemical characteristics in its foundational network in a natural relationship. They demonstrate an important role in theoretical and ecological chemistry, and in the field of medicine. In this research, we calculated various recently discovered molecular descriptors viz. the modified version of second zagreb index, harmonic index, reciprocal randic index, modified version of forgotten topological index, redefined first zagreb topological index, redefined second zagreb topological index and redefined third zagreb topological index for two separate metal–organic networks. The numerical and graphical comparative analysis of these considered molecular descriptors are also performed.