Molecule card · MolClass #155636

COc1cc2OCC3Oc4cc(O)cc(O)c4C(=O)C=3c2cc1OC

COc1cc2OCC3Oc4cc(O)cc(O)c4C(=O)C=3c2cc1OC: 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: 155636
InChIKey: OYRKSWWBFPVHGY-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C(O)=CC(O)=CC2OC3=C1C=4C=C(OC)C(OC)=CC4OC3
Standard InChI: InChI=1S/C18H14O7/c1-22-12-5-9-11(6-13(12)23-2)24-7-15-16(9)18(21)17-10(20)3-8(19)4-14(17)25-15/h3-6,19-20H,7H2,1-2H3
Stored Murcko scaffold: O1c2ccccc2[CH]C3=C1COc4ccccc43

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: 3; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 2; CDK 2.12 · 2026-11-01
Topological polar surface area: 94.45 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 342.3 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.9; CDK 2.12 · 2026-11-01

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: 70.9%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.7%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 78.7%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.6%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 87.5%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.4%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.8%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 59.5%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 85.3%
Applicability domain: In domain
Scaffold similarity: 63.3%

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: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 81.4%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.5%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 99.3%
Applicability domain: In domain
Scaffold similarity: 52.5%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 68.6%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 72.7%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-11-01

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: 47.1%

Recorded 2026-11-01

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 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 88.5%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.