Molecule card · MolClass #45445

14730356

14730356: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14730356Mitochondrial Fusion · compound_name
MolClass ID: 45445
InChIKey: JPKVHSYBXDUMKQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3nc2ccc(cc2n3(OC(=O)N(C)C))Cl
Standard InChI: InChI=1S/C17H16ClN3O2/c1-11-4-6-12(7-5-11)16-19-14-9-8-13(18)10-15(14)21(16)23-17(22)20(2)3/h4-10H,1-3H3
Stored Murcko scaffold: n1c2ccccc2[nH]c1-c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

124340-47-2#6961
802802#10684
652960#11007
1909884#16703
565#19075
569#19079
575#19085
763#19272
769#19278
771#19280
775#19284
780#19289
808#19315
810#19317
819#19326
820#19327
2636#21066
3350#21756
3379#21782
4001#22365

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.781 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.499; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14730356