Molecule card · MolClass #2706

148193-35-5

148193-35-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2706
InChIKey: WNBXTQISUUVZBS-UHFFFAOYSA-N
Canonical SMILES: COc1nsc2cc(ccc12)OCC3CO3
Standard InChI: InChI=1S/C11H11NO3S/c1-13-11-9-3-2-7(4-10(9)16-12-11)14-5-8-6-15-8/h2-4,8H,5-6H2,1H3
Stored Murcko scaffold: n1sc2cc(OCC3OC3)ccc2c1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.13; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 148193-35-5
Ames Categorization
Dataset #6 · 148193-35-5