Molecule card · MolClass #113
LOPAC 00082
LOPAC 00082: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
8 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Alprenolol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_namealprenololCaco2 Penetration · compound_nameAlprenolol hydrochlorideFlucanozole Synergizer · compound_name66368P.falciparum Sensitivity · compound_name855816Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 113
- InChIKey
- PAZJSJFMUHDSTF-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc1ccccc1(OCC(O)CNC(C)C)
- Standard InChI
- InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
- LOPAC 00724#142
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 118
Caco2 Penetration
Dataset #2 · alprenolol
Flucanozole Synergizer
Dataset #3 · Alprenolol hydrochloride
Toxicity Benchmark
Dataset #5 · 13707-88-5
Ames Categorization
Dataset #6 · 13707-88-5
P.falciparum Sensitivity
Dataset #8 · 66368
BetaCell Transdifferentiation
Dataset #11 · 690
Antifungal Pump Inhibitors
Dataset #18 · 855816