Molecule card · MolClass #151542

COc1ccc(cc1Br)C=c1oc2ccc3C(C)=CC(=O)Oc3c2c1=O

COc1ccc(cc1Br)C=c1oc2ccc3C(C)=CC(=O)Oc3c2c1=O: 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: 151542
InChIKey: HZTQOMHGYOWTSW-UHFFFAOYSA-N
Canonical SMILES: O=C1OC2=C(C=CC=3OC(=CC4=CC=C(OC)C(Br)=C4)C(=O)C32)C(=C1)C
Standard InChI: InChI=1S/C20H13BrO5/c1-10-7-17(22)26-20-12(10)4-6-15-18(20)19(23)16(25-15)9-11-3-5-14(24-2)13(21)8-11/h3-9H,1-2H3
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OC(=Cc4ccccc4)[CH]c3c12

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.

1982321#17578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 2; CDK 2.12 · 2026-10-29
Topological polar surface area: 61.83 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 413.219 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.489; CDK 2.12 · 2026-10-29

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: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 66.5%
Applicability domain: In domain
Scaffold similarity: 64.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 61.5%
Applicability domain: In domain
Scaffold similarity: 62.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 76.7%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 78.8%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.4%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-10-29

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: 50.0%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.9%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-29

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: 40.4%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 51.0%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 69.0%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-10-29

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: 62.6%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

Recorded 2026-10-29

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.