Transferring the available fused cyclic scaffolds for high—throughput combinatorial design of highly energetic materials via database mining

•The effective approach by database mining to obtain the target scaffolds.•Expanding of the number of fused heterocyclic EMs using the transferring idea.•A combinatorial library design for the fused heterocyclic energetic materials.•High-throughput screening to rapidly search aimed molecules from ∼107 energetic molecules.•The featured scaffold types for constructing highly fused heterocyclic energetic materials.