Molecule card · MolClass #1826
(+) -Levobunolol hydrochloride
(+) -Levobunolol hydrochloride: 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
- (+) -Levobunolol hydrochlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1826
- InChIKey
- IXHBTMCLRNMKHZ-GFCCVEGCSA-N
- Canonical SMILES
- CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12
- Standard InChI
- InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]CCC2
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.
- (-) -Levobunolol hydrochloride#1383
- 24826453#33644
- 22411769#43520
- FM 00217#80415
- NC(=S)NN=C1CCCc2ccccc21#150799
- Cl.CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12#155029
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.09
- 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.
Flucanozole Synergizer
Dataset #3 · (+) -Levobunolol hydrochloride