Molecule card · MolClass #5728
90421-79-7
90421-79-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5728
- InChIKey
- NECNCKDMDMYKOB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)c(ns2)OCC3CO3
- Standard InChI
- InChI=1S/C10H9NO2S/c1-2-4-9-8(3-1)10(11-14-9)13-6-7-5-12-7/h1-4,7H,5-6H2
- Stored Murcko scaffold
- n1sc2ccccc2c1OCC3OC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.215
- 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 · 90421-79-7
Ames Categorization
Dataset #6 · 90421-79-7