Molecule card · MolClass #13343

1581530

1581530: 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: 13343
InChIKey: WAKRKCWAIUEUIH-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(C(=O)Nc1ccc2oc(nc2(c1))c3ccc(cc3)Cl)
Standard InChI: InChI=1S/C21H15ClN2O3/c1-26-18-5-3-2-4-16(18)20(25)23-15-10-11-19-17(12-15)24-21(27-19)13-6-8-14(22)9-7-13/h2-12H,1H3,(H,23,25)
Stored Murcko scaffold: n1c(oc2ccc(cc12)N[CH]c3ccccc3)-c4ccccc4

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.

1313383#13390
1576144#13491

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.809 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.655; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1581530