Molecule card · MolClass #8946
6285-57-0
6285-57-0: 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
- 8946
- InChIKey
- GPNAVOJCQIEKQF-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc1ccc(cc1s2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
- Stored Murcko scaffold
- n1csc2ccccc12
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.
- LOPAC 00397#985
- 2-MERCAPTOBENZOTHIAZOLE#2116
- 24072-75-1#2553
- 136-95-8#2878
- 94-45-1#3074
- 5464-79-9#4058
- 1747-60-0#4255
- 120-75-2#4295
- 19952-47-7#5502
- 18691-97-9#5675
- 533-30-2#6133
- 29927-08-0#6336
- 95-16-9#6948
- 1477-42-5#7046
- 972324#10596
- 1946549#15921
- 1060996#16548
- 2070060#17696
- 1946514#18310
- 1668#20142
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.006
- 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 · 6285-57-0