Molecule card · MolClass #52046

4264770

4264770: 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: 4264770Mitochondrial Fusion · compound_name
MolClass ID: 52046
InChIKey: BNOAXRSZMIMRTC-UHFFFAOYSA-N
Canonical SMILES: CC(=O)COc1cc(C)cc2OC(=O)C(C)=C(C)c12
Standard InChI: InChI=1S/C15H16O4/c1-8-5-12(18-7-9(2)16)14-10(3)11(4)15(17)19-13(14)6-8/h5-6H,7H2,1-4H3
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.346; 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 · 4264770