Molecule card · MolClass #151904
[O-]S(O)(=O)=O.C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c21
[O-]S(O)(=O)=O.C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c21: 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
- 151904
- InChIKey
- VDZBWCCJLPCEQQ-UHFFFAOYSA-M
- Canonical SMILES
- O=S(=O)([O-])O.O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C
- Standard InChI
- InChI=1S/C20H14NO4.H2O4S/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;1-5(2,3)4/h2-8H,9-10H2,1H3;(H2,1,2,3,4)/q+1;/p-1
- Stored Murcko scaffold
- O1c2ccc3c4ccc5cc6OCOc6cc5c4[nH+]cc3c2OC1
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
- 4
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 0
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 126.61 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 429.402 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 3.78
- 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
inactive
- Model confidence
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 67.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 84.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 93.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 74.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 50.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 66.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 97.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
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
- 52.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.