Molecule card · MolClass #9054
106636-46-8
106636-46-8: 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
- 9054
- InChIKey
- GKQREIUTZBDBND-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cn1c(N=O)c(nc1s2)c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H8N4O3S/c1-7-6-15-11(14-17)10(13-12(15)20-7)8-2-4-9(5-3-8)16(18)19/h2-6H,1H3
- Stored Murcko scaffold
- n1c2sccn2cc1-c3ccccc3
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.
- 106671-91-4#3170
- 106671-89-0#8010
- 106671-90-3#9055
- 95152-79-7#9057
- 16311-38-9#9059
- 1912028#14839
- 3029687#17224
- Brc1ccccc1c1cn2C=CSc2n1#152516
- Brc1cccc(c1)c1cn2C=CSc2n1#152526
- CCc1ccc(cc1)c1cn2C=CSc2n1#152533
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.708
- 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 · 106636-46-8