Molecule card · MolClass #1007
LOPAC 01206
LOPAC 01206: 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
- SC-560Compound induced Neuronal Stem Cell Differentiation · compound_nameSC-560Compound accumulation in C. elegans · compound_name4306515P.falciparum Sensitivity · compound_name4306515HSP90 PPI Inhibition · compound_name
- MolClass ID
- 1007
- InChIKey
- PQUGCKBLVKJMNT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3nc(cc3(c2ccc(cc2)Cl))C(F)(F)F
- Standard InChI
- InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)n1-c3ccccc3
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.
- 1953985#18424
- ZINC23425136#23674
- 103181002#25419
- 47195224#32332
- COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F#156076
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.533
- 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
active
- Model confidence
- 64.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 74.7%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 82.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 92.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 68.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
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
- 19.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1044
Compound accumulation in C. elegans
Dataset #4 · 7.58735901704832
P.falciparum Sensitivity
Dataset #8 · 4306515
HSP90 PPI Inhibition
Dataset #9 · 4306515