Molecule card · MolClass #42669

24788589

24788589: 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: 24788589Mitochondrial Fusion · compound_name
MolClass ID: 42669
InChIKey: RKHVUTXNFFOMQE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)CCC3(C(N)=O)(c2ccccc2)
Standard InChI: InChI=1S/C18H18N2O3/c1-23-15-9-7-14(8-10-15)20-16(21)11-12-18(20,17(19)22)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,19,22)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CCC2c3ccccc3

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.

26671017#30880
14741807#33852
14741808#42744
14741804#43475

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.631; 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 · 24788589