Molecule card · MolClass #151974
[BrH-].CC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1c1ccccc1
[BrH-].CC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1c1ccccc1: 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
- 151974
- InChIKey
- MINDLLXZMCVPAC-UHFFFAOYSA-O
- Canonical SMILES
- [BrH-].NC=1C=CC=2C=3C=CC(N)=CC3[N+](=C(C=4C=CC=CC4)C2C1)CC
- Standard InChI
- InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H/q;-1/p+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2[nH+]c3ccccc3c4ccccc42
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
- 2
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 55.92 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 395.316 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 6.53
- CDK 2.12 · 2026-10-30
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
- 78.6%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 91.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.9%
- Applicability domain
- In domain
- Scaffold similarity
- 75.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 87.7%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 81.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
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
- 38.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 72.6%
- Applicability domain
- In domain
- Scaffold similarity
- 79.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
active
- Model confidence
- 63.7%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
active
- Model confidence
- 58.4%
- Applicability domain
- In domain
- Scaffold similarity
- 71.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 73.3%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 72.9%
Recorded
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
- 53.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 77.5%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
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
- 87.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.