Molecule card · MolClass #12734

1623858

1623858: 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: 12734
InChIKey: SQKNHUGWQQUIBM-UHFFFAOYSA-N
Canonical SMILES: OC(CC(c1ccccc1)C2C(=O)Oc3ccccc3(C2(O)))c4ccc(cc4)c5ccccc5
Standard InChI: InChI=1S/C30H24O4/c31-26(23-17-15-21(16-18-23)20-9-3-1-4-10-20)19-25(22-11-5-2-6-12-22)28-29(32)24-13-7-8-14-27(24)34-30(28)33/h1-18,25-26,31-32H,19H2
Stored Murcko scaffold: O1[CH]C(=Cc2ccccc12)C(c3ccccc3)CCc4ccc(cc4)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.073; 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 · 1623858