Molecule card · MolClass #774
LOPAC 01078
LOPAC 01078: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
7 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Niflumic acidCompound induced Neuronal Stem Cell Differentiation · compound_nameNiflumic acidFlucanozole Synergizer · compound_nameNIFLUMIC ACIDCompound accumulation in C. elegans · compound_name4488P.falciparum Sensitivity · compound_name103253261Liver Toxcicity · compound_name
- MolClass ID
- 774
- InChIKey
- JZFPYUNJRRFVQU-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c2cccnc2(Nc1cccc(c1)C(F)(F)F)
- Standard InChI
- InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
- Stored Murcko scaffold
- n1ccccc1Nc2ccccc2
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.
- Flunixin meglumine#1362
- 1915717#12796
- 22406543#28746
- 22412687#32553
- 24779923#33025
- 50086862#33523
- 17386234#34111
- 17505003#35103
- CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F#155176
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.679
- 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
- 97.1%
- Applicability domain
- In domain
- Scaffold similarity
- 75.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 87.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 71.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 55.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 78.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 90.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 803
Flucanozole Synergizer
Dataset #3 · Niflumic acid
Compound accumulation in C. elegans
Dataset #4 · -4.10040225121413
Toxicity Benchmark
Dataset #5 · 4394-00-7
Ames Categorization
Dataset #6 · 4394-00-7
P.falciparum Sensitivity
Dataset #8 · 4488
Liver Toxcicity
Dataset #17 · 103253261