Molecule card · MolClass #8344
21314-05-6
21314-05-6: 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
- 8344
- InChIKey
- CUQVCKJPCJQAMP-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ncnc2c3(ncn2(c1ccc(cc1)[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C11H8N6O2/c12-10-9-11(14-5-13-10)16(6-15-9)7-1-3-8(4-2-7)17(18)19/h1-6H,(H2,12,13,14)
- Stored Murcko scaffold
- n1cnc2c(ncn2-c3ccccc3)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.425
- 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 · 21314-05-6