Molecule card · MolClass #152043

COc1cc(O)c(cc1Cc1cc(c(O)cc1OC)C(=O)c1ccccc1)C(=O)c1ccccc1

COc1cc(O)c(cc1Cc1cc(c(O)cc1OC)C(=O)c1ccccc1)C(=O)c1ccccc1: 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: 152043
InChIKey: DCBNMBIOGUANTC-UHFFFAOYSA-N
Canonical SMILES: O=C(C=1C=CC=CC1)C=2C=C(C(OC)=CC2O)CC3=CC(=C(O)C=C3OC)C(=O)C=4C=CC=CC4
Standard InChI: InChI=1S/C29H24O6/c1-34-26-16-24(30)22(28(32)18-9-5-3-6-10-18)14-20(26)13-21-15-23(25(31)17-27(21)35-2)29(33)19-11-7-4-8-12-19/h3-12,14-17,30-31H,13H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]c2cccc(c2)Cc3cccc([CH]c4ccccc4)c3

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: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 8; CDK 2.12 · 2026-10-30
Topological polar surface area: 93.06 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 468.498 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.761; 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: 88.8%
Applicability domain: In domain
Scaffold similarity: 62.6%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 67.7%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.7%
Applicability domain: In domain
Scaffold similarity: 64.9%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 58.6%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 78.6%
Applicability domain: In domain
Scaffold similarity: 53.7%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 78.0%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.0%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 64.3%
Applicability domain: In domain
Scaffold similarity: 72.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 74.2%
Applicability domain: In domain
Scaffold similarity: 63.2%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.2%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 77.2%
Applicability domain: In domain
Scaffold similarity: 71.9%

Recorded 2026-10-30

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: 56.2%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 60.0%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 53.0%
Applicability domain: In domain
Scaffold similarity: 77.3%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 58.1%
Applicability domain: In domain
Scaffold similarity: 76.7%

Recorded 2026-10-30

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: 56.4%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 69.3%
Applicability domain: In domain
Scaffold similarity: 72.7%

Recorded 2026-10-30

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: 35.9%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 75.8%
Applicability domain: In domain
Scaffold similarity: 59.0%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.