Molecule card · MolClass #153888

[BrH-].[BrH-].C[N+](C)(CCC(=O)CC[N+](C)(C)c1ccc(CC=C)cc1)c1ccc(CC=C)cc1

[BrH-].[BrH-].C[N+](C)(CCC(=O)CC[N+](C)(C)c1ccc(CC=C)cc1)c1ccc(CC=C)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: 153888
InChIKey: AFQKQDFVBCAYRQ-UHFFFAOYSA-N
Canonical SMILES: [BrH-].[BrH-].O=C(CC[N+](C1=CC=C(C=C1)CC=C)(C)C)CC[N+](C2=CC=C(C=C2)CC=C)(C)C
Standard InChI: InChI=1S/C27H38N2O.2BrH/c1-7-9-23-11-15-25(16-12-23)28(3,4)21-19-27(30)20-22-29(5,6)26-17-13-24(10-8-2)14-18-26;;/h7-8,11-18H,1-2,9-10,19-22H2,3-6H3;2*1H/q+2;2*-1
Stored Murcko scaffold: c1ccc(cc1)[NH2+]CC[CH]CC[NH2+]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.

LOPAC 00692#178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 12; CDK 2.12 · 2026-10-31
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 568.427 g/mol; CDK 2.12 · 2026-10-31
XLogP: 6.587; 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: 93.8%
Applicability domain: In domain
Scaffold similarity: 61.1%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: In domain
Scaffold similarity: 65.2%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 59.6%
Applicability domain: In domain
Scaffold similarity: 87.0%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 77.9%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 51.9%
Applicability domain: In domain
Scaffold similarity: 62.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 52.5%
Applicability domain: In domain
Scaffold similarity: 66.4%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.1%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 89.5%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 83.2%
Applicability domain: In domain
Scaffold similarity: 62.9%

Recorded 2026-10-31

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: 54.3%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 91.9%
Applicability domain: In domain
Scaffold similarity: 72.2%

Recorded 2026-10-31

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: 66.0%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.5%
Applicability domain: In domain
Scaffold similarity: 70.3%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.4%
Applicability domain: In domain
Scaffold similarity: 76.9%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 98.0%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 87.1%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-10-31

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: 32.8%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 78.5%
Applicability domain: In domain
Scaffold similarity: 66.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.