Molecule card · MolClass #156085
COc1cc2cc[n+]3cc4c(OC)c(OC)ccc4cc3c2cc1OC.O
COc1cc2cc[n+]3cc4c(OC)c(OC)ccc4cc3c2cc1OC.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
- 156085
- InChIKey
- SLHHHMDCNVFMBV-UHFFFAOYSA-N
- Canonical SMILES
- O.O(C=1C=CC2=CC=3C=4C=C(OC)C(OC)=CC4C=C[N+]3C=C2C1OC)C
- Standard InChI
- InChI=1S/C21H20NO4.H2O/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-12H,1-4H3;1H2/q+1;
- Stored Murcko scaffold
- c1ccc2c[n+]3ccc4ccccc4c3cc2c1
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
- 1
- 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
- 41.02 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 368.404 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 4.786
- 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
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 94.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 94.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 83.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.4%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 89.2%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 87.1%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 88.2%
- Applicability domain
- In domain
- Scaffold similarity
- 93.8%
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
- In domain
- Scaffold similarity
- 50.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 55.3%
- Applicability domain
- In domain
- Scaffold similarity
- 90.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 90.4%
- Applicability domain
- In domain
- Scaffold similarity
- 81.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 81.0%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 75.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 82.5%
- Applicability domain
- In domain
- Scaffold similarity
- 93.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 77.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 80.9%
- Applicability domain
- In domain
- Scaffold similarity
- 81.0%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.