Molecule card · MolClass #8478
64099-26-9
64099-26-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 8478
- InChIKey
- WTRSSMLXVKFFSL-UHFFFAOYSA-N
- Canonical SMILES
- COc1nsc2cccc(c12)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C8H6N2O3S/c1-13-8-7-5(10(11)12)3-2-4-6(7)14-9-8/h2-4H,1H3
- Stored Murcko scaffold
- n1sc2ccccc2c1
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.
- 89795-79-9#2641
- 64099-27-0#3139
- 148193-30-0#3169
- 2634-33-5#4155
- 64099-28-1#4519
- 148193-33-3#5202
- 53473-85-1#5557
- 272-16-2#6136
- 148193-31-1#7344
- 19331-27-2#7933
- 30747-87-6#7939
- 41533-75-9#8007
- 148193-32-2#8154
- 60768-66-3#8306
- 64099-25-8#8362
- 89641-97-4#8382
- 1927234#15953
- 3037004#16625
- 24801366#38921
- 14722835#39223
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.47
- 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.
Ames Categorization
Dataset #6 · 64099-26-9