Molecule card · MolClass #836
LOPAC 01138
LOPAC 01138: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
6 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PraziquantelCompound induced Neuronal Stem Cell Differentiation · compound_namePraziquantelFlucanozole Synergizer · compound_name4891P.falciparum Sensitivity · compound_name103255183Liver Toxcicity · compound_name
- MolClass ID
- 836
- InChIKey
- FSVJFNAIGNNGKK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CN(CC2c3ccccc3(CCN12))C(=O)C4CCCCC4
- Standard InChI
- InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
- Stored Murcko scaffold
- c1ccc2c(c1)CCN3[CH]CN([CH]C4CCCCC4)CC23
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.
- Praziquantel#9201
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.528
- 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
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 68.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 53.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 73.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 867
Flucanozole Synergizer
Dataset #3 · Praziquantel
Toxicity Benchmark
Dataset #5 · NOCAS_M528
Ames Categorization
Dataset #6 · 55268-74-1
P.falciparum Sensitivity
Dataset #8 · 4891
Liver Toxcicity
Dataset #17 · 103255183