Molecule card · MolClass #1260
timolol_ester
timolol_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
- timolol_esterCaco2 Penetration · compound_name
- MolClass ID
- 1260
- InChIKey
- YWCKMCQOHYPFQH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NCC(COc1nsnc1N2CCOCC2)OC(=O)C3CC3
- Standard InChI
- InChI=1S/C17H28N4O4S/c1-17(2,3)18-10-13(25-16(22)12-4-5-12)11-24-15-14(19-26-20-15)21-6-8-23-9-7-21/h12-13,18H,4-11H2,1-3H3
- Stored Murcko scaffold
- n1snc(c1OCCO[CH]C2CC2)N3CCOCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.223
- 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 · timolol_ester