Molecule card · MolClass #823
LOPAC 00141
LOPAC 00141: 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
- (±)-Propranolol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name(S)-Propranolol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_namepropranololCaco2 Penetration · compound_namePropranolol hydrochlorideFlucanozole Synergizer · compound_name62882P.falciparum Sensitivity · compound_name103164951Liver Toxcicity · compound_name
- MolClass ID
- 823
- InChIKey
- AQHHHDLHHXJYJD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NCC(O)COc2cccc1ccccc12
- Standard InChI
- InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
- Stored Murcko scaffold
- c1ccc2ccccc2c1
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 00645#5
- LOPAC 00839#351
- LOPAC 00971#569
- LOPAC 01027#724
- LOPAC 01094#787
- naproxen#1245
- Menadione#1474
- (R) -Naproxen sodium salt#1827
- Vitamin K2#1909
- (R)-Propranolol hydrochloride#1912
- Nabumetone#1996
- Pronethalol hydrochloride#2043
- LAWSONE#2202
- NAPROXOL#2226
- NAPROXEN(+)#2227
- 5908-27-0#2561
- 131-91-9#2670
- 2508-23-8#2696
- 93-08-3#2717
- 575-44-0#2751
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.028
- 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 · 854
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 981
Caco2 Penetration
Dataset #2 · propranolol
Flucanozole Synergizer
Dataset #3 · Propranolol hydrochloride
Toxicity Benchmark
Dataset #5 · NOCAS_M507
Ames Categorization
Dataset #6 · 318-98-9
P.falciparum Sensitivity
Dataset #8 · 62882
Liver Toxcicity
Dataset #17 · 103164951