Molecule card · MolClass #155896
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl: 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
- 155896
- InChIKey
- UCDKONUHZNTQPY-UHFFFAOYSA-N
- Canonical SMILES
- Cl.BrC=1C=C(Br)C(N)=C(C1)CN(C)C2CCCCC2
- Standard InChI
- InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H
- Stored Murcko scaffold
- c1ccc(cc1)CNC2CCCCC2
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.
- Ambroxol hydrochloride#1648
- 1952120#11466
- Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1#155359
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 29.26 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 412.59 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 4.892
- 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
- 75.8%
- Applicability domain
- In domain
- Scaffold similarity
- 95.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 93.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 60.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 70.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 76.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
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
- In domain
- Scaffold similarity
- 51.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 83.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 86.8%
- Applicability domain
- In domain
- Scaffold similarity
- 97.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 85.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.7%
Recorded
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
- 79.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.