Molecule card · MolClass #154393
COc1ccc(OC)c(c1)S(=O)(=O)Oc1ccc(cc1)C#N
COc1ccc(OC)c(c1)S(=O)(=O)Oc1ccc(cc1)C#N: 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
- 154393
- InChIKey
- IORYRRDRZKZFFW-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1=CC=C(OS(=O)(=O)C2=CC(OC)=CC=C2OC)C=C1
- Standard InChI
- InChI=1S/C15H13NO5S/c1-19-13-7-8-14(20-2)15(9-13)22(17,18)21-12-5-3-11(10-16)4-6-12/h3-9H,1-2H3
- Stored Murcko scaffold
- O(Sc1ccccc1)c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 94 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 319.334 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 1.703
- CDK 2.12 · 2026-10-31
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
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.6%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 66.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 68.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 66.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
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
- 24.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.6%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 87.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
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
- 22.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 53.8%
- 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
Accumulates
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 96.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.7%
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
- 20.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.