Molecule card · MolClass #12571

1914242

1914242: 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: 12571
InChIKey: HLIPDZRFADGWFB-KOEQRZSOSA-N
Canonical SMILES: Oc1ccc2cccc(c2(c1))C(N=Cc3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C24H19NO/c26-21-15-14-19-12-7-13-22(23(19)16-21)24(20-10-5-2-6-11-20)25-17-18-8-3-1-4-9-18/h1-17,24,26H/b25-17+
Stored Murcko scaffold: N(=Cc1ccccc1)C(c2ccccc2)c3cccc4ccccc43

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.019; 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 · 1914242