Molecule card · MolClass #1226
betazolol_ester
betazolol_ester: 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
- betazolol_esterCaco2 Penetration · compound_name
- MolClass ID
- 1226
- InChIKey
- RMCCVMBYOLNQFN-OAQYLSRUSA-N
- Canonical SMILES
- CC(C)NCC(COc2ccc(CCOCC1CC1)cc2)OC(=O)C3CC3
- Standard InChI
- InChI=1S/C22H33NO4/c1-16(2)23-13-21(27-22(24)19-7-8-19)15-26-20-9-5-17(6-10-20)11-12-25-14-18-3-4-18/h5-6,9-10,16,18-19,21,23H,3-4,7-8,11-15H2,1-2H3/t21-/m1/s1
- Stored Murcko scaffold
- O([CH]C1CC1)CCOc2ccc(cc2)CCOCC3CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.312
- 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 · betazolol_ester