Molecule card · MolClass #153567
[O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O
[O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O: 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
- 153567
- InChIKey
- UELDGMNFOJHPDW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=2C=CC=CC2N=CN1C3=CC=C(C(=C3)C(F)(F)F)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H8F3N3O3/c16-15(17,18)11-7-9(5-6-13(11)21(23)24)20-8-19-12-4-2-1-3-10(12)14(20)22/h1-8H
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)c3ccccc3
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 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 75.81 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 335.238 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 3.222
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
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
- 61.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 80.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 67.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.3%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 93.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
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
- 46.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 64.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
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
- 39.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 66.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
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
- 33.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.