Molecule card · MolClass #154134
[O-][N+](=O)c1ccc(n2cc(C)c(n2)C(F)(F)F)c(NC(C)=O)c1
[O-][N+](=O)c1ccc(n2cc(C)c(n2)C(F)(F)F)c(NC(C)=O)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
- 154134
- InChIKey
- GLHKGJKSJODPQN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=CC(=CC=C1N2N=C(C(=C2)C)C(F)(F)F)[N+](=O)[O-])C
- Standard InChI
- InChI=1S/C13H11F3N4O3/c1-7-6-19(18-12(7)13(14,15)16)11-4-3-9(20(22)23)5-10(11)17-8(2)21/h3-6H,1-2H3,(H,17,21)
- Stored Murcko scaffold
- n1cccn1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 90.06 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 328.247 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 2.37
- 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
- 97.9%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 81.2%
- Applicability domain
- In domain
- Scaffold similarity
- 75.2%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 95.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 73.3%
- Applicability domain
- In domain
- Scaffold similarity
- 84.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 67.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.0%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 94.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
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
- 41.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 57.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
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
- 19.0%
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
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.