Molecule card · MolClass #87
LOPAC 00567
LOPAC 00567: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (±)-p-AminoglutethimideCompound induced Neuronal Stem Cell Differentiation · compound_nameGlutethimide, para-aminoFlucanozole Synergizer · compound_name2145P.falciparum Sensitivity · compound_name103169484Liver Toxcicity · compound_name46500462Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 87
- InChIKey
- ROBVIMPUHSLWNV-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(CCC(=O)NC1(=O))(c2ccc(N)cc2)
- Standard InChI
- InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH]N[CH]CC2
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.
- 103304476#25313
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.34
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 69.8%
- Applicability domain
- In domain
- Scaffold similarity
- 90.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- In domain
- Scaffold similarity
- 81.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 75.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 83.1%
- Applicability domain
- In domain
- Scaffold similarity
- 68.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 54.8%
- Applicability domain
- In domain
- Scaffold similarity
- 71.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 77.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 91
Flucanozole Synergizer
Dataset #3 · Glutethimide, para-amino
P.falciparum Sensitivity
Dataset #8 · 2145
Liver Toxcicity
Dataset #17 · 103169484
Antifungal Pump Inhibitors
Dataset #18 · 46500462