Molecule card · MolClass #1223
mibefradil
mibefradil: 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
- mibefradilCaco2 Penetration · compound_name
- MolClass ID
- 1223
- InChIKey
- Not recorded
- Canonical SMILES
- COCC(=O)OC2(CCc1cc(F)ccc1C2(C(C)C))(CCN(C)CCCc3[nH]c4ccccc4(n3))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1CCCNCCC3Cc4ccccc4CC3
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 01053#680
- 60662#9754
- 60663#11211
- 26732644#31944
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.63 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.099
- 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 · mibefradil