Molecule card · MolClass #5893
125239-65-8
125239-65-8: 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
- 5893
- InChIKey
- PDGMOSZQOWALLR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2nc3cc(N)ccc3(nc2(cc1(N)))
- Standard InChI
- InChI=1S/C13H12N4O/c1-18-13-6-12-11(5-8(13)15)16-9-3-2-7(14)4-10(9)17-12/h2-6H,14-15H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2nc3ccccc13
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.
- 553-24-2#2973
- 103942-97-8#3520
- 120209-97-4#3870
- 102877-14-5#3901
- 2876-22-4#4126
- 655-86-7#4222
- 28124-29-0#4543
- 7704-40-7#6051
- 119631-01-5#6361
- 16582-03-9#6581
- 2876-23-5#6752
- 4569-77-1#7016
- 125239-64-7#7040
- 4559-64-2#7342
- 3442-62-4#7687
- 105836-99-5#7986
- 72848-48-7#8008
- 105837-00-1#8026
- 1014311#13606
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 87.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.687
- 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 · 125239-65-8
Ames Categorization
Dataset #6 · 125239-65-8