Molecule card · MolClass #3701
98046-72-1
98046-72-1: 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
- 3701
- InChIKey
- QUCUIVKGMYKGOG-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccn2c3(nc1c(C)c(cnc12)NO)
- Standard InChI
- InChI=1S/C12H12N4O/c1-7-4-3-5-16-11(7)14-10-8(2)9(15-17)6-13-12(10)16/h3-6,15,17H,1-2H3
- 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
- 73341-53-4#3457
- 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
- 228.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.013
- 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 · 98046-72-1
Ames Categorization
Dataset #6 · 98046-72-1