Molecule card · MolClass #1280
pnu200603
pnu200603: 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
- Imported compound names
- pnu200603Caco2 Penetration · compound_name
- MolClass ID
- 1280
- InChIKey
- Not recorded
- Canonical SMILES
- N=C(N)c2ccc3nc(Cc1ccccn1)[nH]c3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1Cc2nc3ccccc3[nH]2
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.
- 1821#20295
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.529
- 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.
Caco2 Penetration
Dataset #2 · pnu200603