Molecule card · MolClass #45493

24816423

24816423: 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: 24816423Mitochondrial Fusion · compound_name
MolClass ID: 45493
InChIKey: XEVPXCAIPMAMQH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)CC(NNc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C17H17N3O3/c1-23-14-9-7-13(8-10-14)20-16(21)11-15(17(20)22)19-18-12-5-3-2-4-6-12/h2-10,15,18-19H,11H2,1H3
Stored Murcko scaffold: c1ccc(cc1)NNC2[CH]N([CH]C2)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.

17432317#39532
17512862#42587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 70.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.967; 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 · 24816423