Molecule card · MolClass #13491

1576144

1576144: 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: 13491
InChIKey: PJGXNPJLZJSRSO-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)c2nc3cc(ccc3(o2))NC(=O)c4ccccc4Cl
Standard InChI: InChI=1S/C22H17ClN2O2/c1-2-14-7-9-15(10-8-14)22-25-19-13-16(11-12-20(19)27-22)24-21(26)17-5-3-4-6-18(17)23/h3-13H,2H2,1H3,(H,24,26)
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.

1581530#13343
1313383#13390

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: 55.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.464; 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 · 1576144