Molecule card · MolClass #13170

1918455

1918455: 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: 13170
InChIKey: WKMGSCZSPMKGGU-LSHDLFTRSA-N
Canonical SMILES: COc2cc3ccccc3(cc2(C(=O)NN=Cc1cc(cc(c1(O))Br)Br))
Standard InChI: InChI=1S/C19H14Br2N2O3/c1-26-17-8-12-5-3-2-4-11(12)7-15(17)19(25)23-22-10-13-6-14(20)9-16(21)18(13)24/h2-10,24H,1H3,(H,23,25)/b22-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccc3ccccc3c2

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.

1913820#12511
1918133#13120

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.134 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.469; 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 · 1918455