Molecule card · MolClass #51245

17387251

17387251: 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: 17387251Mitochondrial Fusion · compound_name
MolClass ID: 51245
InChIKey: NHUFMLBHTYMPIW-UHFFFAOYSA-N
Canonical SMILES: COc2cc4c(cc2(NC(=O)Nc1ccc(C)cc1))oc3ccccc34
Standard InChI: InChI=1S/C21H18N2O3/c1-13-7-9-14(10-8-13)22-21(24)23-17-12-19-16(11-20(17)25-2)15-5-3-4-6-18(15)26-19/h3-12H,1-2H3,(H2,22,23,24)
Stored Murcko scaffold: o1c2ccccc2c3ccc(cc13)N[CH]Nc4ccccc4

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.

17415267#50873
14745453#51390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.233; 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 · 17387251