Molecule card · MolClass #13250

1731684

1731684: 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: 13250
InChIKey: BSUQZMYKFFOPID-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C21H19NO4S/c1-2-26-21(23)18-8-12-19(13-9-18)22-27(24,25)20-14-10-17(11-15-20)16-6-4-3-5-7-16/h3-15,22H,2H2,1H3
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
1575494#13246
1918780#13247
1310853#13286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.014; 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 · 1731684