Molecule card · MolClass #155133
[BrH-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12
[BrH-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12: 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
- 155133
- InChIKey
- IIWPFMOHYJEEIO-UHFFFAOYSA-N
- Canonical SMILES
- [BrH-].O=C(OCC[N+](C)(CC)CC)C1C=2C=CC=CC2OC=3C=CC=CC31
- Standard InChI
- InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;-1
- Stored Murcko scaffold
- O1c2ccccc2Cc3ccccc13
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 01167#939
- Methantheline bromide#1989
- 90-46-0#5907
- 49671463#34375
- [BrH-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C#154049
- OC(=O)C1c2ccccc2Oc2ccccc12#154741
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 421.348 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 4.254
- 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.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 91.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
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
- 50.8%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 69.7%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 70.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
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
- 62.2%
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
- 45.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 71.9%
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
- 55.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 56.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.1%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
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
- 56.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
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
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 70.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.