Molecule card · MolClass #156352

COc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O

COc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1O: 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: 156352
InChIKey: ZMNZBIACDAJCIU-UHFFFAOYSA-N
Canonical SMILES: OC=1C(OC)=CC=C2C1OCC3C4=CC=5OCOC5C=C4OC23
Standard InChI: InChI=1S/C17H14O6/c1-19-11-3-2-8-16-10(6-20-17(8)15(11)18)9-4-13-14(22-7-21-13)5-12(9)23-16/h2-5,10,16,18H,6-7H2,1H3
Stored Murcko scaffold: O1c2cc3OC4c5ccccc5OCC4c3cc2OC1

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.

Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1#156286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-02
Rotatable bonds: 1; CDK 2.12 · 2026-11-02
Topological polar surface area: 66.38 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 314.29 g/mol; CDK 2.12 · 2026-11-02
XLogP: 2.169; 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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 71.2%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.4%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 90.8%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 66.2%
Applicability domain: Outside domain
Scaffold similarity: 33.1%

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: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

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: 39.7%

Recorded 2026-11-02

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-11-02

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: 54.1%

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: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

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: 27.7%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.