Structure of molecule 156392

Molecule card · MolClass #156392

[O-]S(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)Cc1ccc(Br)cc1

[O-]S(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)Cc1ccc(Br)cc1: 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
156392
InChIKey
WGKKOBZFJDFUAX-UHFFFAOYSA-M
Canonical SMILES
O=S(=O)([O-])C1=CC=C(C=C1)C.BrC1=CC=C(C=C1)C[N+](C)(C)CC
Standard InChI
InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-5-7-11(12)8-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
Stored Murcko scaffold
c1ccccc1.c1ccccc1

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
3
CDK 2.12 · 2026-11-02
Hydrogen bond donors
0
CDK 2.12 · 2026-11-02
Rotatable bonds
4
CDK 2.12 · 2026-11-02
Topological polar surface area
65.58 Ų
CDK 2.12 · 2026-11-02
Molecular weight
414.358 g/mol
CDK 2.12 · 2026-11-02
XLogP
3.856
CDK 2.12 · 2026-11-02

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
74.5%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
64.3%
Applicability domain
In domain
Scaffold similarity
66.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
75.9%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
75.5%
Applicability domain
Outside domain
Scaffold similarity
41.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
In domain
Scaffold similarity
57.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
70.0%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
51.5%
Applicability domain
In domain
Scaffold similarity
53.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
69.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
63.9%
Applicability domain
In domain
Scaffold similarity
69.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
88.8%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
63.5%
Applicability domain
Outside domain
Scaffold similarity
49.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
80.6%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
95.5%
Applicability domain
In domain
Scaffold similarity
60.1%

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
60.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
57.8%
Applicability domain
In domain
Scaffold similarity
52.5%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
80.9%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
71.4%
Applicability domain
In domain
Scaffold similarity
64.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
78.0%
Applicability domain
In domain
Scaffold similarity
68.1%

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
60.1%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
58.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.