This study prepared new helmet-roled molecules (HMs) carrying metronidazole frameworks and a phenyl ring for strengthening adsorption and anticorrosion on mild steel. The adsorption of the HMs on the copper surface was understood by material simulation computation. Furthermore, the surface analysis experiments suggest that the studied molecules could be adsorbed to a mild steel surface through the chemical coordination bonding. The remarkable corrosion resistance of the HMs for mild steel in HCl was surveyed by potentiodynamic polarization and electrochemical impedance spectroscopy at 298 K. The HMs including two metronidazole skeletons displayed the stronger corrosion inhibition effect on mild steel than the HM1 bearing one single metronidazole part (the corrosion inhibition efficiency, HM3, 98.03%, HM2, 95.14%, HM1, 88.72%). The results presented in this study provided an efficient strategy to develop new clinical medicine-based corrosion inhibitors for metal in acid medium through molecular preconstruction.