Molecule card · MolClass #111
LOPAC 00178
LOPAC 00178: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
7 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Arecoline hydrobromideCompound induced Neuronal Stem Cell Differentiation · compound_nameArecoline hydrobromideFlucanozole Synergizer · compound_name9301P.falciparum Sensitivity · compound_name11532942Antifungal Pump Inhibitors · compound_name11532942Mitochondrial Fusion · compound_name
- MolClass ID
- 111
- InChIKey
- HJJPJSXJAXAIPN-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=CCCN(C)C1
- Standard InChI
- InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
- Stored Murcko scaffold
- C1=CCCNC1
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 00169#118
- LOPAC 00591#505
- LOPAC 00594#514
- 55556-92-8#3395
- 55557-02-3#7155
- Br.CN1CCC=C(C1)C(=O)OCC#C#153660
- Br.COC(=O)C1CN(C)CCC=1#153667
- Cl.OC(=O)C1CCNCC=1#153858
- Cl.OC(=O)C1CNCCC=1#153860
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 155.195 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.172
- 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 · 116
Flucanozole Synergizer
Dataset #3 · Arecoline hydrobromide
Toxicity Benchmark
Dataset #5 · 63-75-2
Ames Categorization
Dataset #6 · 63-75-2
P.falciparum Sensitivity
Dataset #8 · 9301
Antifungal Pump Inhibitors
Dataset #18 · 11532942
Mitochondrial Fusion
Dataset #19 · 11532942