Molecule card · MolClass #151104
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1: 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
- 151104
- InChIKey
- AYCLZHASLSDNAO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)COC1=CC=C2C(=O)C(OC3=CC=C(C=C3)C(C)(C)C)=C(OC2=C1)C(F)(F)F
- Standard InChI
- InChI=1S/C22H19F3O6/c1-21(2,3)12-4-6-13(7-5-12)30-19-18(28)15-9-8-14(29-11-17(26)27)10-16(15)31-20(19)22(23,24)25/h4-10H,11H2,1-3H3,(H,26,27)
- Stored Murcko scaffold
- O1C=C(Oc2ccccc2)[CH]c3ccccc13
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
- 3
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 7
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 82.06 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 436.379 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 5.534
- CDK 2.12 · 2026-10-29
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
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 69.4%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 73.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 66.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 51.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 99.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
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
- 35.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.