Molecule card · MolClass #44013

14733906

14733906: 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: 14733906Mitochondrial Fusion · compound_name
MolClass ID: 44013
InChIKey: WMSVQPRIONJUIS-UHFFFAOYSA-N
Canonical SMILES: CCCC1=CC(=O)Oc2cc(C)cc(O)c12
Standard InChI: InChI=1S/C13H14O3/c1-3-4-9-7-12(15)16-11-6-8(2)5-10(14)13(9)11/h5-7,14H,3-4H2,1-2H3
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 218.249 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.23; 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 · 14733906