Molecule card · MolClass #154921
CC(C)(C)c1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1
CC(C)(C)c1ccc(NC(=O)Cc2cc(F)cc(F)c2)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
- 154921
- InChIKey
- QTZAERHXMOBSFL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=CC=C(C=C1)C(C)(C)C)CC=2C=C(F)C=C(F)C2
- Standard InChI
- InChI=1S/C18H19F2NO/c1-18(2,3)13-4-6-16(7-5-13)21-17(22)10-12-8-14(19)11-15(20)9-12/h4-9,11H,10H2,1-3H3,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Cc2ccccc2
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.
- 1683269#13562
- 3226-2181#24904
- 24796493#34681
- 22415312#49872
- CCC(C(=O)Nc1ccc(cc1)C(F)(F)F)c1ccccc1#154182
- COc1ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1#154893
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 29.1 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 303.347 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 4.944
- 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
- 62.0%
- 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
- 77.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 93.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 94.5%
- 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
- 74.3%
- Applicability domain
- In domain
- Scaffold similarity
- 74.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 67.9%
- 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
- 61.9%
- 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
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.6%
- 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
- 93.8%
- 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
- 92.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.9%
- 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
- 93.7%
- 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
- 84.2%
- 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.