Molecule card · MolClass #6299
88133-11-3
88133-11-3: 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
- 6299
- InChIKey
- OZSPQIXKOVJJGE-UHFFFAOYSA-N
- Canonical SMILES
- CCOCCc1c(nc(N)n2ncnc12)c3ccccc3
- Standard InChI
- InChI=1S/C15H17N5O/c1-2-21-9-8-12-13(11-6-4-3-5-7-11)19-15(16)20-14(12)17-10-18-20/h3-7,10H,2,8-9H2,1H3,(H2,16,19)
- Stored Murcko scaffold
- n1cnn2cnc(cc12)-c3ccccc3
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.
- 95186-19-9#6280
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 88133-11-3
Ames Categorization
Dataset #6 · 88133-11-3