Molecule card · MolClass #152009

[Na+].[Na+].[O-]C(=O)c1ccccc1C1c2cc(I)c([O-])c(I)c2Oc2c(I)c(=O)c(I)cc2=1

[Na+].[Na+].[O-]C(=O)c1ccccc1C1c2cc(I)c([O-])c(I)c2Oc2c(I)c(=O)c(I)cc2=1: 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: 152009
InChIKey: IINNWAYUJNWZRM-UHFFFAOYSA-L
Canonical SMILES: [Na+].[Na+].O=C([O-])C=1C=CC=CC1C2=C3C=C(I)C(=O)C(I)=C3OC=4C(I)=C([O-])C(I)=CC42
Standard InChI: InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
Stored Murcko scaffold: O1c2ccccc2C(c3ccccc3)=c4ccccc14

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.

989-38-8#6191
13558-31-1#7788
54854-14-7#8184
3520-42-1#8423
3573895#14542
3573899#14543
3573903#14544
3573984#14553
3573988#14554
3573992#14555
3573996#14556
3574057#14568
3574061#14569
3574065#14570
3574073#14572
3574077#14573
3574156#14584
3574160#14585
3574225#14594
3574229#14595

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-30
Rotatable bonds: 2; CDK 2.12 · 2026-10-30
Topological polar surface area: 89.49 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 879.857 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.84; 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: 97.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 81.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 68.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 66.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

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: 77.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 63.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 50.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 94.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

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: 66.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

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: 97.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 84.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.