Molecule card · MolClass #3359
1214-39-7
1214-39-7: 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
- 3359
- InChIKey
- Not recorded
- Canonical SMILES
- c1ccc(cc1)CNc3ncnc2[nH]cnc23
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3nc[nH]c13
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.
- LOPAC 00459#810
- LOPAC 01191#1021
- 160355#9636
- 583#16162
- 3054836#17468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.836
- 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 · 1214-39-7