Molecule card · MolClass #151831
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(C(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
- 151831
- InChIKey
- AWBGDNWMAQUTSQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCCC=1C=CC=CC1C=C[N+](=O)[O-])C2=CC=C(C=C2)C(F)(F)F
- Standard InChI
- InChI=1S/C18H14F3NO4/c19-18(20,21)16-7-5-15(6-8-16)17(23)26-12-10-14-4-2-1-3-13(14)9-11-22(24)25/h1-9,11H,10,12H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)CCc2ccccc2
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.
- 133-18-6#7337
- 49822247#34463
- RH 01881#67916
- RH 01876#81174
- RH 01877#81175
- O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(Cl)cc1#151832
- O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(F)cc1#151833
- CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c1ccccc1.OC(=O)C=CC(O)=O#156011
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 8
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 69.44 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 365.304 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 4.916
- 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
- 95.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.1%
- Applicability domain
- In domain
- Scaffold similarity
- 88.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 56.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 77.6%
- Applicability domain
- In domain
- Scaffold similarity
- 68.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
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
- 54.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 55.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 52.1%
- Applicability domain
- In domain
- Scaffold similarity
- 77.5%
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
- 53.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 64.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
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
- 41.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.