Molecule card · MolClass #806
LOPAC 01096
LOPAC 01096: 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
- NilutamideCompound induced Neuronal Stem Cell Differentiation · compound_nameNilutamideFlucanozole Synergizer · compound_nameNILUTAMIDECompound accumulation in C. elegans · compound_name4493P.falciparum Sensitivity · compound_name103395493Liver Toxcicity · compound_name
- MolClass ID
- 806
- InChIKey
- XWXYUMMDTVBTOU-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(NC(=O)N(C1(=O))c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NC[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.272
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 87.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 74.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 65.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 69.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 69.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 78.2%
- Applicability domain
- In domain
- Scaffold similarity
- 64.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
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
- 33.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 837
Flucanozole Synergizer
Dataset #3 · Nilutamide
Compound accumulation in C. elegans
Dataset #4 · -7.50647629434747
P.falciparum Sensitivity
Dataset #8 · 4493
Liver Toxcicity
Dataset #17 · 103395493