Molecule card · MolClass #152089

[Na+].[Na+].[O-]S(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O

[Na+].[Na+].[O-]S(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)ccc1C=Cc1ccc(Nc…: 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: 152089
InChIKey: YJHDFAAFYNRKQE-UHFFFAOYSA-L
Canonical SMILES: [Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC3=NC(=NC(=N3)N(CCO)CCO)NC=4C=CC=CC4)NC5=NC(=NC(=N5)N(CCO)CCO)NC=6C=CC=CC6
Standard InChI: InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)Nc3ccc(C=Cc4ccc(cc4)Nc5ncnc(n5)Nc6ccccc6)cc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 22; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 8; CDK 2.12 · 2026-10-30
Rotatable bonds: 22; CDK 2.12 · 2026-10-30
Topological polar surface area: 344.02 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 960.949 g/mol; CDK 2.12 · 2026-10-30
XLogP: 1.974; CDK 2.12 · 2026-10-30

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: 36.3%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.5%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 61.7%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 79.6%
Applicability domain: Outside domain
Scaffold similarity: 33.1%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.9%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 90.2%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 70.3%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-30

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: 48.5%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 74.6%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 56.5%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 62.4%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-10-30

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: 25.3%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.