Molecule card · MolClass #156129

COc1ccc(cc1)C1Oc2cc(OC)c(OC)c(OC)c2C(=O)C=1OC

COc1ccc(cc1)C1Oc2cc(OC)c(OC)c(OC)c2C(=O)C=1OC: 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: 156129
InChIKey: OWNRDLYPIYHOQK-UHFFFAOYSA-N
Canonical SMILES: O=C1C(OC)=C(OC=2C=C(OC)C(OC)=C(OC)C21)C=3C=CC(OC)=CC3
Standard InChI: InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-13(27-17)10-14(23-2)18(24-3)19(15)25-4/h6-10H,1-5H3
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3ccccc3

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-02
Rotatable bonds: 6; CDK 2.12 · 2026-11-02
Topological polar surface area: 72.45 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 372.369 g/mol; CDK 2.12 · 2026-11-02
XLogP: 3.264; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.4%
Applicability domain: In domain
Scaffold similarity: 73.6%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 63.0%
Applicability domain: In domain
Scaffold similarity: 80.7%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 78.1%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.9%
Applicability domain: In domain
Scaffold similarity: 62.9%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 65.5%
Applicability domain: In domain
Scaffold similarity: 56.7%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 75.0%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.5%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 60.0%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 67.8%
Applicability domain: In domain
Scaffold similarity: 65.6%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.7%
Applicability domain: In domain
Scaffold similarity: 72.8%

Recorded 2026-11-03

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: 33.4%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 74.7%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.5%
Applicability domain: In domain
Scaffold similarity: 70.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: In domain
Scaffold similarity: 70.0%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 67.7%

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: 80.9%
Applicability domain: In domain
Scaffold similarity: 63.1%

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: In domain
Scaffold similarity: 59.7%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 77.0%
Applicability domain: In domain
Scaffold similarity: 63.7%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.