Molecule card · MolClass #13437

1378927

1378927: 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: 13437
InChIKey: MKRJYIZRCZUXDY-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c2ccc3NC(c1ccc(cc1)Br)C(Nc3(c2))c4ccc(cc4)Br
Standard InChI: InChI=1S/C21H12Br2N2O2/c22-15-6-1-12(2-7-15)19-20(13-3-8-16(23)9-4-13)25-18-11-14(21(26)27)5-10-17(18)24-19/h1-11H,(H,26,27)
Stored Murcko scaffold: n1c2ccccc2nc(-c3ccccc3)c1-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.

1668612#12436
1451537#13406
1354763#13442
24789492#49654
COc1ccc(cc1)c1nc2ccc(cc2nc1c1ccc(OC)cc1)C(O)=O#151648

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.14 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.553; 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 · 1378927