Molecule card · MolClass #9058
114451-08-0
114451-08-0: 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
- 9058
- InChIKey
- JQICQDTZNZTBEZ-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c3ccc1ncccc1c3(nc2[N+](=O)[O-])
- Standard InChI
- InChI=1S/C11H8N4O2/c1-14-9-5-4-8-7(3-2-6-12-8)10(9)13-11(14)15(16)17/h2-6H,1H3
- Stored Murcko scaffold
- n1cccc2c1ccc3[nH]cnc32
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.
- 14692-41-2#2778
- 92130-56-8#3682
- 102408-26-4#3761
- 77314-23-9#4949
- 108529-37-9#5045
- 114480-41-0#5769
- 102408-27-5#6233
- 77094-11-2#6271
- 76180-96-6#6326
- 108043-88-5#6958
- 99601-33-9#7052
- 99601-32-8#7136
- 125372-29-4#7494
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.788
- 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 · 114451-08-0