Molecule card · MolClass #150888
COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC
COc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2C=Nc2ccc([N+](=O)[O-])cc2C#N)cc(OC)c1OC: 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
- 150888
- InChIKey
- SXTWUHCGLPETJO-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1=CC(=CC=C1N=CC=2C=C(Cl)C=C(Cl)C2OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C24H17Cl2N3O7/c1-33-20-8-13(9-21(34-2)23(20)35-3)24(30)36-22-15(6-16(25)10-18(22)26)12-28-19-5-4-17(29(31)32)7-14(19)11-27/h4-10,12H,1-3H3
- Stored Murcko scaffold
- N(=Cc1ccccc1O[CH]c2ccccc2)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 · 2026-10-29
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 9
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 133.28 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 530.314 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 5.214
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 99.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 55.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 96.5%
- Applicability domain
- In domain
- Scaffold similarity
- 60.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
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
- 56.1%
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
- 43.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 80.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
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
- 44.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 52.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
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
- 46.1%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 72.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 77.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.