Molecule card · MolClass #153863
[BrH-].[BrH-].C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)c1ccc(cc1)C1(O)C[N+](C)(C)CCO1
[BrH-].[BrH-].C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)c1ccc(cc1)C1(O)C[N+](C)(C)CCO1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 153863
- InChIKey
- USWXWCVPAOQXCS-UHFFFAOYSA-N
- Canonical SMILES
- [BrH-].[BrH-].OC1(OCC[N+](C)(C)C1)C2=CC=C(C=C2)C=3C=CC(=CC3)C4(O)OCC[N+](C)(C)C4
- Standard InChI
- InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;2*-1
- Stored Murcko scaffold
- O1CC[NH2+]CC1c2ccc(cc2)-c3ccc(cc3)C4OCC[NH2+]C4
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 00601#520
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 58.92 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 576.362 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 2.418
- 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
active
- Model confidence
- 66.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
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
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 61.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 87.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 82.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
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
- 42.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 74.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 89.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
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
- 58.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 57.2%
- Applicability domain
- In domain
- Scaffold similarity
- 67.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.