Structure of molecule 156549

Molecule card · MolClass #156549

[BrH-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c1ccccc1

[BrH-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)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
156549
InChIKey
VJYXNOGPCMQQLZ-UHFFFAOYSA-N
Canonical SMILES
[BrH-].O=C(OCC[N+](C)(CC)CC)C(O)(C=1C=CC=CC1)C2CCCCC2
Standard InChI
InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;-1
Stored Murcko scaffold
c1ccc(cc1)CC2CCCCC2

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 · 2026-11-03
Hydrogen bond donors
1
CDK 2.12 · 2026-11-03
Rotatable bonds
9
CDK 2.12 · 2026-11-03
Topological polar surface area
46.53 Ų
CDK 2.12 · 2026-11-03
Molecular weight
429.412 g/mol
CDK 2.12 · 2026-11-03
XLogP
4.673
CDK 2.12 · 2026-11-03

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
99.0%
Applicability domain
In domain
Scaffold similarity
86.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
80.3%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
67.6%
Applicability domain
In domain
Scaffold similarity
98.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.2%
Applicability domain
In domain
Scaffold similarity
97.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
67.3%
Applicability domain
In domain
Scaffold similarity
96.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
56.4%
Applicability domain
In domain
Scaffold similarity
73.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
64.5%
Applicability domain
In domain
Scaffold similarity
76.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
73.3%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
54.4%
Applicability domain
In domain
Scaffold similarity
74.0%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
74.2%
Applicability domain
In domain
Scaffold similarity
65.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
60.4%
Applicability domain
In domain
Scaffold similarity
57.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
93.3%
Applicability domain
In domain
Scaffold similarity
57.6%

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
91.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
64.9%
Applicability domain
In domain
Scaffold similarity
56.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
90.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
63.4%
Applicability domain
In domain
Scaffold similarity
92.8%

Recorded

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
62.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
85.1%
Applicability domain
In domain
Scaffold similarity
89.8%

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
In domain
Scaffold similarity
55.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
75.7%
Applicability domain
In domain
Scaffold similarity
88.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.