Structure of molecule 156053

Molecule card · MolClass #156053

[Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S([O-])(=O)=O)N=C=S)N=C=S

[Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S([O-])(=O)=O)N=C=S)N=C=S: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID
156053
InChIKey
GEPAYBXVXXBSKP-UHFFFAOYSA-L
Canonical SMILES
[Na+].[Na+].O=S(=O)([O-])C1=CC(N=C=S)=CC=C1C=CC2=CC=C(N=C=S)C=C2S(=O)(=O)[O-]
Standard InChI
InChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
Stored Murcko scaffold
c1ccc(cc1)C=Cc2ccccc2

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
8
CDK 2.12 · 2026-11-02
Hydrogen bond donors
0
CDK 2.12 · 2026-11-02
Rotatable bonds
6
CDK 2.12 · 2026-11-02
Topological polar surface area
220.06 Ų
CDK 2.12 · 2026-11-02
Molecular weight
498.489 g/mol
CDK 2.12 · 2026-11-02
XLogP
4.296
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

active

Model confidence
79.1%
Applicability domain
In domain
Scaffold similarity
69.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
54.0%
Applicability domain
In domain
Scaffold similarity
61.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
78.8%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
78.2%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
72.2%
Applicability domain
In domain
Scaffold similarity
55.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
98.8%
Applicability domain
Outside domain
Scaffold similarity
38.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
53.3%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
54.1%
Applicability domain
In domain
Scaffold similarity
82.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.3%
Applicability domain
In domain
Scaffold similarity
81.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
96.4%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence
82.0%
Applicability domain
Outside domain
Scaffold similarity
29.8%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
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
In domain
Scaffold similarity
60.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
80.1%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
50.0%
Applicability domain
In domain
Scaffold similarity
54.3%

Recorded

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence
61.6%
Applicability domain
In domain
Scaffold similarity
63.8%

Recorded

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans+

Model confidence
96.7%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
93.1%
Applicability domain
In domain
Scaffold similarity
57.7%

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
59.7%

Recorded

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence
91.1%
Applicability domain
In domain
Scaffold similarity
63.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.