Molecule card · MolClass #36275

14729531

14729531: 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: 14729531Mitochondrial Fusion · compound_name
MolClass ID: 36275
InChIKey: VEBFJVDTROUKFH-UHFFFAOYSA-N
Canonical SMILES: COC(CNC1=CC(=O)Oc2ccccc12)OC
Standard InChI: InChI=1S/C13H15NO4/c1-16-13(17-2)8-14-10-7-12(15)18-11-6-4-3-5-9(10)11/h3-7,13-14H,8H2,1-2H3
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.539; 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 · 14729531