Molecule card · MolClass #3459

148193-36-6

148193-36-6: 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: 3459
InChIKey: GCTAJLQPXFIYKC-UHFFFAOYSA-N
Canonical SMILES: COc1nsc2c(cccc12)OCC3CO3
Standard InChI: InChI=1S/C11H11NO3S/c1-13-11-8-3-2-4-9(10(8)16-12-11)15-6-7-5-14-7/h2-4,7H,5-6H2,1H3
Stored Murcko scaffold: n1sc2c(OCC3OC3)cccc2c1

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.

148193-29-7#6736

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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 148193-36-6
Ames Categorization
Dataset #6 · 148193-36-6