Molecule card · MolClass #45590

22405481

22405481: 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: 22405481Mitochondrial Fusion · compound_name
MolClass ID: 45590
InChIKey: JEDBBFHVVHKMKS-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(C(=O)C=C(C)C)c2OC(=O)C=Cc12
Standard InChI: InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.319; 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 · 22405481