Molecule card · MolClass #41162

14745274

14745274: 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: 14745274Mitochondrial Fusion · compound_name
MolClass ID: 41162
InChIKey: QETBUEAWBCRBJW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2N=C(CC(=O)Nc2(c1))c3ccccc3
Standard InChI: InChI=1S/C16H14N2O2/c1-20-12-7-8-13-15(9-12)18-16(19)10-14(17-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)
Stored Murcko scaffold: N=1c2ccccc2N[CH]CC1c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.007; 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 · 14745274