Molecule card · MolClass #13202

1918591

1918591: 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: 13202
InChIKey: SXAQGOKZXZMPPJ-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)Cl)c3cc(ccc3(NS(=O)(=O)c2ccc(c(c2)Cl)Cl))Cl
Standard InChI: InChI=1S/C19H12Cl4N2O3S/c20-11-1-4-13(5-2-11)24-19(26)15-9-12(21)3-8-18(15)25-29(27,28)14-6-7-16(22)17(23)10-14/h1-10,25H,(H,24,26)
Stored Murcko scaffold: S(Nc1ccccc1[CH]Nc2ccccc2)c3ccccc3

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.

1639363#13243
17506847#50622

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.189 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.603; 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 · 1918591