Molecule card · MolClass #46213

24786555

24786555: 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: 24786555Mitochondrial Fusion · compound_name
MolClass ID: 46213
InChIKey: MLSSEIYJTVDKTK-UHFFFAOYSA-N
Canonical SMILES: CCCCC1=CC(=O)Oc2cc(O)cc(O)c12
Standard InChI: InChI=1S/C13H14O4/c1-2-3-4-8-5-12(16)17-11-7-9(14)6-10(15)13(8)11/h5-7,14-15H,2-4H2,1H3
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.956; 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 · 24786555