Molecule card · MolClass #156276

COc1cc(cc(OCc2ccccc2)c1OC)C1=COc2cc(OCc3ccccc3)c(OC)c(O)c2C1=O

COc1cc(cc(OCc2ccccc2)c1OC)C1=COc2cc(OCc3ccccc3)c(OC)c(O)c2C1=O: 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: 156276
InChIKey: BDFCYBFDARSRDM-UHFFFAOYSA-N
Canonical SMILES: O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C21)C=4C=C(OC)C(OC)=C(OCC=5C=CC=CC5)C4
Standard InChI: InChI=1S/C32H28O8/c1-35-25-14-22(15-26(31(25)36-2)38-17-20-10-6-4-7-11-20)23-19-40-24-16-27(39-18-21-12-8-5-9-13-21)32(37-3)30(34)28(24)29(23)33/h4-16,19,34H,17-18H2,1-3H3
Stored Murcko scaffold: O1C=C([CH]c2ccc(OCc3ccccc3)cc12)c4cccc(OCc5ccccc5)c4

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: 2; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-02
Rotatable bonds: 10; CDK 2.12 · 2026-11-02
Topological polar surface area: 92.68 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 540.561 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.858; 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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 90.4%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 79.2%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.7%
Applicability domain: In domain
Scaffold similarity: 55.0%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 68.7%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.8%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 74.2%
Applicability domain: In domain
Scaffold similarity: 60.0%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 59.2%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-02

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-11-02

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: 46.6%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 60.0%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 50.8%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 59.3%
Applicability domain: In domain
Scaffold similarity: 66.7%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-11-02

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: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 84.2%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.