Molecule card · MolClass #3970
31464-26-3
31464-26-3: 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
- 3970
- InChIKey
- WKRPJRMGCMKTHF-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCC#N)c1ccc(cc1)N=Nc2ccccc2
- Standard InChI
- InChI=1S/C16H16N4/c1-20(13-5-12-17)16-10-8-15(9-11-16)19-18-14-6-3-2-4-7-14/h2-4,6-11H,5,13H2,1H3
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2ccccc2
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.
- olsalazine#1279
- 6257-64-3#2654
- 143922-97-8#2671
- 2832-40-8#2689
- 35077-51-1#2806
- 532-82-1#2892
- 35282-68-9#2902
- 84434-42-4#2906
- 34049-50-8#3098
- 53499-68-6#3405
- 55-80-1#3408
- 60-09-3#3426
- 64896-26-0#3429
- 80324-43-2#3578
- 37797-31-2#3728
- 6300-61-4#3833
- 138805-29-5#3938
- 54-88-6#3962
- 35282-72-5#4121
- 493-52-7#4323
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4
- 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 · 31464-26-3