Molecule card · MolClass #12731

1915297

1915297: 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: 12731
InChIKey: ICZMBFLBFVMQAF-WYMLVPIESA-N
Canonical SMILES: COc3ccc(C(=O)C=Cc1cc2ccccc2(o1))c(c3)OCc4ccccc4
Standard InChI: InChI=1S/C25H20O4/c1-27-20-11-13-22(25(16-20)28-17-18-7-3-2-4-8-18)23(26)14-12-21-15-19-9-5-6-10-24(19)29-21/h2-16H,17H2,1H3/b14-12+
Stored Murcko scaffold: o1c(C=C[CH]c2ccccc2OCc3ccccc3)cc4ccccc14

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.66; 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 · 1915297