Molecule card · MolClass #38465

14732586

14732586: 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: 14732586Mitochondrial Fusion · compound_name
MolClass ID: 38465
InChIKey: AYFVBKMXPXKPFK-UHFFFAOYSA-N
Canonical SMILES: OCCCNC1=CC(=O)Oc2ccccc12
Standard InChI: InChI=1S/C12H13NO3/c14-7-3-6-13-10-8-12(15)16-11-5-2-1-4-9(10)11/h1-2,4-5,8,13-14H,3,6-7H2
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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.

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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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.823; 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 · 14732586