Molecule card · MolClass #12669

1491311

1491311: 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: 12669
InChIKey: NZDWVHYJDTVHRA-UHFFFAOYSA-N
Canonical SMILES: COc2ccccc2(NC(=O)c1cc(cc(c1(OC))Cl)Cl)
Standard InChI: InChI=1S/C15H13Cl2NO3/c1-20-13-6-4-3-5-12(13)18-15(19)10-7-9(16)8-11(17)14(10)21-2/h3-8H,1-2H3,(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccccc2

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.

LOPAC 01055#729
LOPAC 01083#794
24938-64-5#3104
2277-92-1#3269
87-10-5#6716
97-32-5#7733
756059#10716
650638#11046
307235#11169
1913217#11350
1774507#11361
1774502#11363
1774503#11371
1867038#11388
1315790#11408
1048033#11505
1409129#11541
525#11946
1409588#12464
1122972#12814

View all molecules with this 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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.175 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.067; 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 · 1491311