Molecule card · MolClass #42931

14743362

14743362: 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: 14743362Mitochondrial Fusion · compound_name
MolClass ID: 42931
InChIKey: FZVHJNRIOZUKIO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc2nc3c(nc2(cc1(C)))C4(CCC3(C)C4(C)(C))(C(=O)N(C)C)
Standard InChI: InChI=1S/C21H27N3O/c1-12-10-14-15(11-13(12)2)23-17-16(22-14)20(5)8-9-21(17,19(20,3)4)18(25)24(6)7/h10-11H,8-9H2,1-7H3
Stored Murcko scaffold: n1c2ccccc2nc3c1C4CCC3C4

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.

26663243#28249
24821486#33360
863167#33723
24809548#37071
24789025#40729
24793625#41270
14736143#42906

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.346; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14743362