Molecule card · MolClass #3457
73341-53-4
73341-53-4: 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
- 3457
- InChIKey
- XGRLYZZMBWLSNE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccn2c3(nc1ccc(NO)nc12)
- Standard InChI
- InChI=1S/C11H10N4O/c1-7-3-2-6-15-10(7)12-8-4-5-9(14-16)13-11(8)15/h2-6,16H,1H3,(H,13,14)
- Stored Murcko scaffold
- n1cccc2nc3ccccn3c12
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.
- 96287-03-5#2964
- 98046-72-1#3701
- 67730-11-4#3768
- 90594-13-1#4006
- 67730-10-3#4711
- 98046-73-2#5981
- 98046-75-4#9061
- 98046-74-3#9062
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.515
- 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 · 73341-53-4
Ames Categorization
Dataset #6 · 73341-53-4