Molecule card · MolClass #155189
[BrH-].CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
[BrH-].CC[N+]1(C)CCCC(C1)OC(=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 modelsStructure and identifiers
- MolClass ID
- 155189
- InChIKey
- QHKCXRYQZKFCTL-UHFFFAOYSA-N
- Canonical SMILES
- [BrH-].O=C(OC1CCC[N+](C)(CC)C1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3
- Standard InChI
- InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;-1
- Stored Murcko scaffold
- O([CH]C(c1ccccc1)c2ccccc2)C3CCC[NH2+]C3
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 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 6
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 435.375 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 4.224
- CDK 2.12 · 2026-11-01
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
- 72.9%
- Applicability domain
- In domain
- Scaffold similarity
- 81.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 59.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 55.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 82.3%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
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
- 62.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 96.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 96.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 78.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 54.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
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
- 44.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
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
- 65.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.