Molecule card · MolClass #6001
128879-32-3
128879-32-3: 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
- 6001
- InChIKey
- KTRUYRUZBILLAQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCN1C=CN(C)C1(C=NO)
- Standard InChI
- InChI=1S/C9H18N4O/c1-11(2)4-6-13-7-5-12(3)9(13)8-10-14/h5,7-9,14H,4,6H2,1-3H3
- Stored Murcko scaffold
- C1=CNCN1
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.
- 131206-89-8#2663
- 128669-18-1#2999
- 68279-00-5#4582
- 131431-60-2#7446
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.558
- 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 · 128879-32-3