Molecule card · MolClass #156152
[Na+].[O-]S(=O)(=O)Cn1nnnc1SCC1CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C=1C(O)=O
[Na+].[O-]S(=O)(=O)Cn1nnnc1SCC1CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C=1C(O)=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
- 156152
- InChIKey
- WZTUULPOBSTZKR-UHFFFAOYSA-M
- Canonical SMILES
- [Na+].O=C(O)C1=C(CSC2=NN=NN2CS(=O)(=O)[O-])CSC3N1C(=O)C3NC(=O)C(O)C=4C=CC=CC4
- Standard InChI
- InChI=1S/C18H18N6O8S3.Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);/q;+1/p-1
- Stored Murcko scaffold
- n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]Cc4ccccc4)C3SC2
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
- 13
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 10
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 266.72 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 564.552 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- -1.27
- 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
- 98.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 79.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 54.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
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
- 25.9%
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
- 29.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 57.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
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
- 26.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 90.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 71.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 72.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
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
- 64.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 94.6%
- Applicability domain
- In domain
- Scaffold similarity
- 83.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.