Molecule card · MolClass #6220
125372-28-3
125372-28-3: 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
- 6220
- InChIKey
- VKGLRCZFZSPDBU-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c(N=N#N)nc2ccc1ncccc1c23
- Standard InChI
- InChI=1S/C11H8N6/c1-17-10-7-3-2-6-13-8(7)4-5-9(10)14-11(17)15-16-12/h2-6H,1H3
- Stored Murcko scaffold
- n1cccc2c1ccc3nc[nH]c32
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.
- 102408-25-3#4166
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.347
- 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 · 125372-28-3