Molecule card · MolClass #155974
CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)c1occc1
CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)c1occc1: 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
- 155974
- InChIKey
- KEJCWVGMRLCZQQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC1=C(C(=O)OC(OC(=O)C)C)N2C(=O)C(NC(=O)C(=NOC)C=3OC=CC3)C2SC1)N
- Standard InChI
- InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)
- Stored Murcko scaffold
- o1cccc1[CH][CH]NC2[CH]N3C=CCSC32
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
- 11
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 13
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 214.36 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 510.476 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 0.146
- 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
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.3%
- Applicability domain
- In domain
- Scaffold similarity
- 66.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 88.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
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
- 24.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
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
- 25.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 86.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 73.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 85.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 93.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
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
- In domain
- Scaffold similarity
- 73.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.