Molecule card · MolClass #588
LOPAC 01009
LOPAC 01009: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- LeflunomideCompound induced Neuronal Stem Cell Differentiation · compound_nameLeflunomideFlucanozole Synergizer · compound_name3899P.falciparum Sensitivity · compound_name103250329Liver Toxcicity · compound_name
- MolClass ID
- 588
- InChIKey
- VHOGYURTWQBHIL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F
- Standard InChI
- InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
- Stored Murcko scaffold
- n1occ(c1)[CH]Nc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.794
- 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
- 86.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 94.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 64.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 87.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
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
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 610
Flucanozole Synergizer
Dataset #3 · Leflunomide
P.falciparum Sensitivity
Dataset #8 · 3899
Liver Toxcicity
Dataset #17 · 103250329