Molecule card · MolClass #152812

COc1ccc2C(CC(=O)c3cc(I)c(O)c(I)c3O)OC(=O)c2c1OC

COc1ccc2C(CC(=O)c3cc(I)c(O)c(I)c3O)OC(=O)c2c1OC: 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: 152812
InChIKey: ZABUKKKHIARDJH-UHFFFAOYSA-N
Canonical SMILES: O=C1OC(C2=CC=C(OC)C(OC)=C12)CC(=O)C3=CC(I)=C(O)C(I)=C3O
Standard InChI: InChI=1S/C18H14I2O7/c1-25-11-4-3-7-12(27-18(24)13(7)17(11)26-2)6-10(21)8-5-9(19)16(23)14(20)15(8)22/h3-5,12,22-23H,6H2,1-2H3
Stored Murcko scaffold: O1[CH]c2ccccc2C1C[CH]c3ccccc3

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.

COc1ccc2C(CC(=O)c3ccc(O)cc3)OC(=O)c2c1OC#152804
COc1ccc2C(CC(=O)c3ccc(O)c(I)c3)OC(=O)c2c1OC#152805
Oc1cccc(c1)C(=O)CC1OC(=O)c2ccccc12#152890

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 5; CDK 2.12 · 2026-10-30
Topological polar surface area: 102.29 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 596.109 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.583; 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: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 80.2%
Applicability domain: In domain
Scaffold similarity: 64.1%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.8%
Applicability domain: In domain
Scaffold similarity: 65.0%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 56.8%
Applicability domain: In domain
Scaffold similarity: 60.6%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.4%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

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: In domain
Scaffold similarity: 59.1%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

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: 85.9%
Applicability domain: In domain
Scaffold similarity: 55.0%

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: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.0%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 72.0%
Applicability domain: In domain
Scaffold similarity: 70.9%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 95.1%
Applicability domain: In domain
Scaffold similarity: 71.0%

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: In domain
Scaffold similarity: 50.6%

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: 85.1%
Applicability domain: In domain
Scaffold similarity: 51.8%

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: 60.3%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.3%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.