Molecule card · MolClass #154031

[BrH-].[BrH-].CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(C4OC(C)=O)[N+]3(C)CCCCC3)C2(C)CC1[N+]1(C)CCCCC1

[BrH-].[BrH-].CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(C4OC(C)=O)[N+]3(C)CCCCC3)C2(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: 154031
InChIKey: HFOPQFVUUKPPRY-UHFFFAOYSA-N
Canonical SMILES: [BrH-].[BrH-].O=C(OC1CC2CCC3C(CCC4(C)C(OC(=O)C)C(CC34)[N+]5(C)CCCCC5)C2(C)CC1[N+]6(C)CCCCC6)C
Standard InChI: InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;2*-1
Stored Murcko scaffold: C1CC[NH+](CC1)C2CCC3CCC4C(CCC5CC(CC54)[NH+]6CCCCC6)C3C2

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: 6; CDK 2.12 · 2026-10-31
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 734.686 g/mol; CDK 2.12 · 2026-10-31
XLogP: 8.286; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 83.4%
Applicability domain: In domain
Scaffold similarity: 92.8%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.3%
Applicability domain: In domain
Scaffold similarity: 96.8%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.3%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 68.6%
Applicability domain: In domain
Scaffold similarity: 84.6%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 74.9%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 57.4%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.6%
Applicability domain: In domain
Scaffold similarity: 71.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 87.8%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-11-01

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: 34.8%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.8%
Applicability domain: In domain
Scaffold similarity: 72.3%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 94.6%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 69.2%
Applicability domain: In domain
Scaffold similarity: 87.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 65.7%

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: 87.4%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 73.1%

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: 89.1%
Applicability domain: In domain
Scaffold similarity: 92.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.