Structure of molecule 152872

Molecule card · MolClass #152872

COc1ccc(C=CC(=O)c2cc(Br)ccc2O)cc1OC

COc1ccc(C=CC(=O)c2cc(Br)ccc2O)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
152872
InChIKey
XMPJKJCKDAWUCH-UHFFFAOYSA-N
Canonical SMILES
O=C(C=CC1=CC=C(OC)C(OC)=C1)C2=CC(Br)=CC=C2O
Standard InChI
InChI=1S/C17H15BrO4/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,20H,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C=C[CH]c2ccccc2

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
2
CDK 2.12 · 2026-10-30
Hydrogen bond donors
1
CDK 2.12 · 2026-10-30
Rotatable bonds
5
CDK 2.12 · 2026-10-30
Topological polar surface area
55.76 Ų
CDK 2.12 · 2026-10-30
Molecular weight
363.203 g/mol
CDK 2.12 · 2026-10-30
XLogP
4.231
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
97.8%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
96.4%
Applicability domain
In domain
Scaffold similarity
62.2%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
84.1%
Applicability domain
In domain
Scaffold similarity
86.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
70.7%
Applicability domain
In domain
Scaffold similarity
82.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
54.4%
Applicability domain
In domain
Scaffold similarity
54.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.8%
Applicability domain
Outside domain
Scaffold similarity
49.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
85.2%
Applicability domain
In domain
Scaffold similarity
51.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
47.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
71.2%
Applicability domain
In domain
Scaffold similarity
91.2%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
66.7%
Applicability domain
In domain
Scaffold similarity
77.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
41.0%

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
61.6%

Recorded

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
65.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
56.5%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
89.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
53.3%
Applicability domain
In domain
Scaffold similarity
90.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.4%
Applicability domain
In domain
Scaffold similarity
76.1%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
91.9%
Applicability domain
In domain
Scaffold similarity
54.2%

Recorded

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
33.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
76.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.