Molecule card · MolClass #13647

1646437

1646437: 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

MolClass ID: 13647
InChIKey: OQKKZNYDJXCNRM-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)OCC(=O)Oc2ccc3C(C)CC(=O)Oc3(c2)
Standard InChI: InChI=1S/C19H16O5/c1-12-4-3-5-14(8-12)22-11-19(21)23-15-6-7-16-13(2)9-18(20)24-17(16)10-15/h3-10H,11H2,1-2H3
Stored Murcko scaffold: O1[CH]C=Cc2ccc(O[CH]COc3ccccc3)cc12

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.08; 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.

Xenopus Actin Polymerization
Dataset #12 · 1646437