Molecule card · MolClass #154909
FC(F)(F)c1cnc(N2CCN(CC2)C(=S)Nc2ccccc2)c(Cl)c1
FC(F)(F)c1cnc(N2CCN(CC2)C(=S)Nc2ccccc2)c(Cl)c1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 154909
- InChIKey
- ANVZCOSXHTWWON-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C1=CN=C(C(Cl)=C1)N2CCN(C(=S)NC=3C=CC=CC3)CC2
- Standard InChI
- InChI=1S/C17H16ClF3N4S/c18-14-10-12(17(19,20)21)11-22-15(14)24-6-8-25(9-7-24)16(26)23-13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,23,26)
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]Nc3ccccc3)CC2
Registry normalization: IMPORTED_CDK_2_12. 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 · 2026-10-31
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 63.49 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 400.851 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 5.328
- CDK 2.12 · 2026-10-31
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
active
- Model confidence
- 73.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
active
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 73.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 50.8%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 94.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 88.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
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
- 29.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.