Molecule card · MolClass #215
LOPAC 00794
LOPAC 00794: 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
- Citalopram hydrobromideCompound induced Neuronal Stem Cell Differentiation · compound_nameCitalopram HydrobromideFlucanozole Synergizer · compound_name77995P.falciparum Sensitivity · compound_name103177051Liver Toxcicity · compound_name46500388Antifungal Pump Inhibitors · compound_name26719710Mitochondrial Fusion · compound_name
- MolClass ID
- 215
- InChIKey
- WSEQXVZVJXJVFP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCC2(OCc1cc(C#N)ccc12)(c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
- Stored Murcko scaffold
- O1Cc2ccccc2C1c3ccccc3
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.537
- 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
- 71.2%
- Applicability domain
- In domain
- Scaffold similarity
- 79.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.4%
- Applicability domain
- In domain
- Scaffold similarity
- 78.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 56.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 88.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
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
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 85.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 224
Flucanozole Synergizer
Dataset #3 · Citalopram Hydrobromide
P.falciparum Sensitivity
Dataset #8 · 77995
Liver Toxcicity
Dataset #17 · 103177051
Antifungal Pump Inhibitors
Dataset #18 · 46500388
Mitochondrial Fusion
Dataset #19 · 26719710