Molecule card · MolClass #9095
Domperidone
Domperidone: 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
- DomperidoneBlood Brain Barrier · compound_name
- MolClass ID
- 9095
- InChIKey
- Not recorded
- Canonical SMILES
- O=C5Nc1ccccc1N5(CCCN2CCC(CC2)N4C(=O)Nc3cc(ccc34)Cl)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cn(c2ccccc12)CCCN3CCC(n4cnc5ccccc54)CC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.896 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.896
- 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.
Blood Brain Barrier
Dataset #7 · Domperidone