Molecule card · MolClass #13176

1235323

1235323: 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: 13176
InChIKey: SQNUDFDMVUDDJY-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NS(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C10H10N2O3S/c1-8-7-10(11-15-8)12-16(13,14)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
Stored Murcko scaffold: n1occc1NSc2ccccc2

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.

Sulfamethoxazole#1518
AZM134#92155

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 238.264 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.944; 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 · 1235323