Molecule card · MolClass #154180
COc1ccc(CCNc2ccc(cc2N)C(F)(F)F)cc1OC
COc1ccc(CCNc2ccc(cc2N)C(F)(F)F)cc1OC: 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
- 154180
- InChIKey
- QIHHVWJSMOCJNJ-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C1=CC=C(NCCC2=CC=C(OC)C(OC)=C2)C(N)=C1
- Standard InChI
- InChI=1S/C17H19F3N2O2/c1-23-15-6-3-11(9-16(15)24-2)7-8-22-14-5-4-12(10-13(14)21)17(18,19)20/h3-6,9-10,22H,7-8,21H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)NCCc2ccccc2
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
- 2
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 7
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 56.51 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 340.341 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 3.206
- 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
non-active
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 70.7%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 93.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 77.2%
- Applicability domain
- In domain
- Scaffold similarity
- 93.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 72.5%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.3%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 59.6%
- Applicability domain
- In domain
- Scaffold similarity
- 88.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 95.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
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
- 59.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 56.5%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 75.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
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
- 36.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.