Molecule card · MolClass #156097
[O-][n+]1cc(C=NNC(=O)OC)[n+]([O-])c2ccccc21
[O-][n+]1cc(C=NNC(=O)OC)[n+]([O-])c2ccccc21: 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
- 156097
- InChIKey
- OVGGLBAWFMIPPY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC)NN=CC1=C[N+]([O-])=C2C=CC=CC2=[N+]1[O-]
- Standard InChI
- InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)
- Stored Murcko scaffold
- c1ccc2[nH+]cc[nH+]c2c1
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.
- 23696-28-8#7682
- 118174-26-8#7820
- 17987-99-4#8209
- 6795-27-3#8705
- 6804-07-5#8763
- 858394#27481
- 24781757#33565
- 858629#35640
- 7972193#37207
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 4
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 104.57 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 262.222 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 2.607
- CDK 2.12 · 2026-11-02
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 94.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 95.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 55.7%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 81.3%
Recorded
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
- 63.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 70.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 90.3%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 74.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 81.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.