Molecule card · MolClass #151823
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON=C(c1c(Cl)cccc1Cl)[N+](=O)[O-]
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON=C(c1c(Cl)cccc1Cl)[N+](=O)[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
- 151823
- InChIKey
- WAZFEUCDNHWLAQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(ON=C(C=1C(Cl)=CC=CC1Cl)[N+](=O)[O-])C=2C(=NOC2C)C=3C(Cl)=CC=CC3Cl
- Standard InChI
- InChI=1S/C18H9Cl4N3O5/c1-8-13(16(23-29-8)14-9(19)4-2-5-10(14)20)18(26)30-24-17(25(27)28)15-11(21)6-3-7-12(15)22/h2-7H,1H3
- Stored Murcko scaffold
- N(O[CH]c1conc1-c2ccccc2)=Cc3ccccc3
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.
- 1953745#18206
- RF 01707#81155
- COc1c(Br)cc(cc1Br)C(N)=NOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154943
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 107.83 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 489.094 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 7.582
- 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
- 91.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 71.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 62.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 82.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.6%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 96.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 58.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 89.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
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
- 32.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
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
- 16.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.