Molecule card · MolClass #154061

[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(Nc4cc(c(N)c5c(=O)c6ccccc6c(=O)c45)S([O-])(=O)=O)cc3S([O-])(=O)=O)n2)cc1

[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(Nc4cc(c(N)c5c(=O)c6cc…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 154061
InChIKey: WDPGNDHCHKUGLY-UHFFFAOYSA-K
Canonical SMILES: [Na+].[Na+].[Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(NC=5N=C(Cl)N=C(N5)NC6=CC=C(C=C6)S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])=C13)S(=O)(=O)[O-]
Standard InChI: InChI=1S/C29H20ClN7O11S3.3Na/c30-27-35-28(33-13-5-8-15(9-6-13)49(40,41)42)37-29(36-27)34-18-10-7-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39;;;/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);;;/q;3*+1/p-3
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)Nc3ccc(cc3)Nc4cccc5cc6ccccc6cc54

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.

LOPAC 01195#975

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 4; CDK 2.12 · 2026-10-31
Rotatable bonds: 9; CDK 2.12 · 2026-10-31
Topological polar surface area: 331.66 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 840.107 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.327; 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: 38.1%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 64.7%
Applicability domain: In domain
Scaffold similarity: 59.8%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 73.5%
Applicability domain: In domain
Scaffold similarity: 67.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.4%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.2%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.6%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 90.6%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-31

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: 42.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-10-31

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: In domain
Scaffold similarity: 65.5%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 69.3%
Applicability domain: In domain
Scaffold similarity: 52.7%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 73.8%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-10-31

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: 33.5%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 73.7%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-31

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: 26.5%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 55.3%
Applicability domain: In domain
Scaffold similarity: 57.9%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.