Molecule card · MolClass #4006
90594-13-1
90594-13-1: 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
- 4006
- InChIKey
- YSZMGOWICITIKO-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cnc3c(c1)nc2ccccn23
- Standard InChI
- InChI=1S/C10H8N4/c11-7-5-8-10(12-6-7)14-4-2-1-3-9(14)13-8/h1-6H,11H2
- 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
- 98046-72-1#3701
- 67730-11-4#3768
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.43
- 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 · 90594-13-1
Ames Categorization
Dataset #6 · 90594-13-1