Structure of molecule 153492

Molecule card · MolClass #153492

Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)c1ccccc1

Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)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
153492
InChIKey
FJPAOJIRTRABCA-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(C1=CC=C(Br)C=C1Br)N2CCN(C=3C=CC=CC3)CC2
Standard InChI
InChI=1S/C16H16Br2N2O2S/c17-13-6-7-16(15(18)12-13)23(21,22)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11H2
Stored Murcko scaffold
S(c1ccccc1)N2CCN(c3ccccc3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-10-31
Hydrogen bond donors
0
CDK 2.12 · 2026-10-31
Rotatable bonds
3
CDK 2.12 · 2026-10-31
Topological polar surface area
49 Ų
CDK 2.12 · 2026-10-31
Molecular weight
460.184 g/mol
CDK 2.12 · 2026-10-31
XLogP
4.637
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
98.7%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
83.5%
Applicability domain
Outside domain
Scaffold similarity
43.5%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
91.9%
Applicability domain
In domain
Scaffold similarity
71.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
41.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
78.8%
Applicability domain
In domain
Scaffold similarity
75.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.5%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
86.7%
Applicability domain
In domain
Scaffold similarity
66.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.6%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
97.2%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
75.4%
Applicability domain
Outside domain
Scaffold similarity
40.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
70.0%
Applicability domain
Outside domain
Scaffold similarity
37.2%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
76.3%
Applicability domain
In domain
Scaffold similarity
67.1%

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
57.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
87.8%
Applicability domain
Outside domain
Scaffold similarity
34.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
44.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
64.4%
Applicability domain
Outside domain
Scaffold similarity
47.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.9%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
87.8%
Applicability domain
Outside domain
Scaffold similarity
43.9%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
29.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
78.9%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.