Molecule card · MolClass #4263
124489-20-9
124489-20-9: 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
- 4263
- InChIKey
- DCVWQAGUQFBCTF-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(NO)nc1ncc(cc12)c3ccccc3
- Standard InChI
- InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)
- Stored Murcko scaffold
- n1c[nH]c2cc(cnc12)-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.
- 135577-57-0#4627
- 105650-23-5#6524
- 129018-59-3#9076
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.843
- 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 · 124489-20-9
Ames Categorization
Dataset #6 · 124489-20-9