Molecule card · MolClass #13567

1921595

1921595: 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: 13567
InChIKey: URLZAFJRDGAFHL-BHGWPJFGSA-N
Canonical SMILES: c1ccc(c(c1)c2nc3cc(ccc3(o2))N=Cc4cccc(c4Cl)Cl)Cl
Standard InChI: InChI=1S/C20H11Cl3N2O/c21-15-6-2-1-5-14(15)20-25-17-10-13(8-9-18(17)26-20)24-11-12-4-3-7-16(22)19(12)23/h1-11H/b24-11+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc3oc(nc3c2)-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.

1915830#12822

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.506; 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 · 1921595