Molecule card · MolClass #4627
135577-57-0
135577-57-0: 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
- 4627
- InChIKey
- FKTHQEHUMZTLTL-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(N=N#N)nc1ncc(cc12)c3ccccc3
- Standard InChI
- InChI=1S/C13H10N6/c1-19-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(19)17-18-14/h2-8H,1H3
- 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.
- 124489-20-9#4263
- 105650-23-5#6524
- 129018-59-3#9076
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.66
- 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 · 135577-57-0