Molecule card · MolClass #1255
propranolol_este
propranolol_este: 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
- propranolol_esteCaco2 Penetration · compound_name
- MolClass ID
- 1255
- InChIKey
- SKYOEGHLZQTHSF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NCC(COc2cccc1ccccc12)OC(=O)C3CC3
- Standard InChI
- InChI=1S/C20H25NO3/c1-14(2)21-12-17(24-20(22)16-10-11-16)13-23-19-9-5-7-15-6-3-4-8-18(15)19/h3-9,14,16-17,21H,10-13H2,1-2H3
- Stored Murcko scaffold
- O([CH]C1CC1)CCOc2cccc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.974
- 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 · propranolol_este