Molecule card · MolClass #2641
89795-79-9
89795-79-9: 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
- 2641
- InChIKey
- NEROCZWWNXWPOV-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc2cnsc12
- Standard InChI
- InChI=1S/C7H6N2S/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2
- 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.
- 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
- 64099-26-9#8478
- 1927234#15953
- 3037004#16625
- 24801366#38921
- 14722835#39223
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 150.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.521
- 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 · 89795-79-9
Ames Categorization
Dataset #6 · 89795-79-9