Molecule card · MolClass #13246

1575494

1575494: 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: 13246
InChIKey: NGUSIXXSBWXPQF-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C19H17NO2S/c1-15-6-5-9-18(14-15)20-23(21,22)19-12-10-17(11-13-19)16-7-3-2-4-8-16/h2-14,20H,1H3
Stored Murcko scaffold: S(Nc1ccccc1)c2ccc(cc2)-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.

1918676#13235
1918780#13247
1731684#13250
1310853#13286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.825; 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 · 1575494