Molecule card · MolClass #156508

COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O

COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O: 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: 156508
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Canonical SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3
Standard InChI: InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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: 4; CDK 2.12 · 2026-11-03
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-03
Rotatable bonds: 2; CDK 2.12 · 2026-11-03
Topological polar surface area: 96.22 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 300.263 g/mol; CDK 2.12 · 2026-11-03
XLogP: 2.061; CDK 2.12 · 2026-11-03

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: 73.3%
Applicability domain: In domain
Scaffold similarity: 73.6%

Recorded 2026-11-04

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 70.7%
Applicability domain: In domain
Scaffold similarity: 80.7%

Recorded 2026-11-04

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

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

Recorded 2026-11-04

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.9%
Applicability domain: In domain
Scaffold similarity: 62.9%

Recorded 2026-11-04

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 81.9%
Applicability domain: In domain
Scaffold similarity: 56.7%

Recorded 2026-11-04

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded 2026-11-04

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 86.1%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-11-04

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 57.7%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-11-04

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 56.0%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-11-04

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 56.3%
Applicability domain: In domain
Scaffold similarity: 65.6%

Recorded 2026-11-04

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 53.1%
Applicability domain: In domain
Scaffold similarity: 72.8%

Recorded 2026-11-04

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

Ensemble · model #2 · build #244

app-

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-11-04

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-11-04

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: 70.0%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 70.0%

Recorded 2026-11-03

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-11-03

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

Ensemble · model #12 · build #23

actin-

Model confidence: 59.7%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-11-03

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 71.4%
Applicability domain: In domain
Scaffold similarity: 67.7%

Recorded 2026-11-03

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: In domain
Scaffold similarity: 63.1%

Recorded 2026-11-03

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: 59.7%

Recorded 2026-11-03

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: In domain
Scaffold similarity: 63.7%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.