Molecule card · MolClass #151977
[O-][N+](O)=O.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
[O-][N+](O)=O.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)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
- 151977
- InChIKey
- MCCACAIVAXEFAL-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])O.ClC1=CC=C(C(Cl)=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3
- Standard InChI
- InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
- Stored Murcko scaffold
- n1ccn(c1)CC(OCc2ccccc2)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.
- Econazole nitrate#1433
- Miconazole#1478
- Isoconazole#1558
- 103212333#25372
- [O-][N+](O)=O.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1#151973
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 90.42 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 479.142 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 5.945
- CDK 2.12 · 2026-10-30
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
active
- Model confidence
- 85.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 73.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 70.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 55.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
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
- 24.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 84.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 79.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 75.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
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
- 49.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.