Structure of molecule 152879

Molecule card · MolClass #152879

COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC

COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC: 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
152879
InChIKey
YRHMQKSNPQNHRN-UHFFFAOYSA-N
Canonical SMILES
O=C(C=1C(O)=CC(O)=CC1O)CC2=CC=C(OC)C(OC)=C2
Standard InChI
InChI=1S/C16H16O6/c1-21-14-4-3-9(6-15(14)22-2)5-11(18)16-12(19)7-10(17)8-13(16)20/h3-4,6-8,17,19-20H,5H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)[CH]Cc2ccccc2

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
4
CDK 2.12 · 2026-10-30
Hydrogen bond donors
3
CDK 2.12 · 2026-10-30
Rotatable bonds
5
CDK 2.12 · 2026-10-30
Topological polar surface area
96.22 Ų
CDK 2.12 · 2026-10-30
Molecular weight
304.295 g/mol
CDK 2.12 · 2026-10-30
XLogP
2.63
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
100.0%
Applicability domain
In domain
Scaffold similarity
67.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
99.9%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
61.1%
Applicability domain
In domain
Scaffold similarity
93.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
70.7%
Applicability domain
In domain
Scaffold similarity
84.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
56.2%
Applicability domain
In domain
Scaffold similarity
75.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
Outside domain
Scaffold similarity
44.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
85.2%
Applicability domain
In domain
Scaffold similarity
74.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
68.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
75.5%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
85.7%
Applicability domain
In domain
Scaffold similarity
56.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
96.1%
Applicability domain
In domain
Scaffold similarity
63.0%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
99.7%
Applicability domain
In domain
Scaffold similarity
60.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
52.8%
Applicability domain
In domain
Scaffold similarity
57.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
87.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.9%
Applicability domain
In domain
Scaffold similarity
93.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.5%
Applicability domain
In domain
Scaffold similarity
74.0%

Recorded

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
86.8%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
58.7%
Applicability domain
Outside domain
Scaffold similarity
49.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
74.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.