Molecule card · MolClass #6280
95186-19-9
95186-19-9: 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
- 6280
- InChIKey
- JOCHIKNGJVVXBL-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(c1ccccc1)c(CCO)c3ncnn23
- Standard InChI
- InChI=1S/C13H13N5O/c14-13-17-11(9-4-2-1-3-5-9)10(6-7-19)12-15-8-16-18(12)13/h1-5,8,19H,6-7H2,(H2,14,17)
- 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.
- 88133-11-3#6299
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.969
- 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 · 95186-19-9