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Domain-related knowledge promoted high-throughput cage scaffold screening from the ZINC15 database containing over 130 000 scaffolds and cooperated with combinatorial design to alleviate the lack of cage energetic materials. A dozen candidates were discovered that show excellent energy and safety performance, confirming the effectiveness of our strategy.

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Main observation and conclusion Important progress has been made in the development of energetic molecules with high performance by computer‐aided molecular design in recent years, but structural novelty of organic scaffolds is insufficient. In this work, we propose an intra‐ring bridging strategy inspired by the known energetic nitramines to design novel polycyclic and cage energetic molecules. More than 100 energetic structures were designed by introducing the C—C bridges and increasing the ring size. The synthesis difficulty is considered besides the two most concerned properties of EMs, energy and safety. After a comprehensive estimation, a symmetric cage molecule labeled as 8U‐30 was finally selected because of its relatively high detonation performance, and comparable impact sensitivity as well as synthetic accessibility with CL‐20. Hopefully, the proposed strategy could be utilized in further molecular design to gain various scaffolds, especially cage structures, for different demands.