Structure of molecule 153710

Molecule card · MolClass #153710

Br.Oc1cc2C(CN(CCc2c(Br)c1O)CC=C)c1ccccc1

Br.Oc1cc2C(CN(CCc2c(Br)c1O)CC=C)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
153710
InChIKey
CTAUBYSSTAODOD-UHFFFAOYSA-N
Canonical SMILES
Br.BrC=1C(O)=C(O)C=C2C1CCN(CC=C)CC2C=3C=CC=CC3
Standard InChI
InChI=1S/C19H20BrNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H
Stored Murcko scaffold
c1ccc(cc1)C2c3ccccc3CCNC2

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
3
CDK 2.12 · 2026-10-31
Hydrogen bond donors
2
CDK 2.12 · 2026-10-31
Rotatable bonds
3
CDK 2.12 · 2026-10-31
Topological polar surface area
43.7 Ų
CDK 2.12 · 2026-10-31
Molecular weight
455.183 g/mol
CDK 2.12 · 2026-10-31
XLogP
4.879
CDK 2.12 · 2026-10-31

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
94.0%
Applicability domain
Outside domain
Scaffold similarity
42.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
89.3%
Applicability domain
Outside domain
Scaffold similarity
44.8%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
79.8%
Applicability domain
In domain
Scaffold similarity
74.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.9%
Applicability domain
In domain
Scaffold similarity
71.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
53.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
65.9%
Applicability domain
Outside domain
Scaffold similarity
46.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
50.2%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
61.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.7%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
92.5%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
74.1%
Applicability domain
Outside domain
Scaffold similarity
48.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
46.6%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
63.7%

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
67.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
67.0%
Applicability domain
In domain
Scaffold similarity
50.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
55.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
98.6%
Applicability domain
In domain
Scaffold similarity
56.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.6%
Applicability domain
Outside domain
Scaffold similarity
45.0%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
91.1%
Applicability domain
In domain
Scaffold similarity
58.2%

Recorded

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
38.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
82.3%
Applicability domain
In domain
Scaffold similarity
73.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.