Molecule card · MolClass #156088
Cl.CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12
Cl.CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12: 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
- 156088
- InChIKey
- BLFQGGGGFNSJKA-UHFFFAOYSA-N
- Canonical SMILES
- Cl.ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2
- Standard InChI
- InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3CCC2
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.
- Sertraline#1966
- NOCAS_M467#3343
- 16759252#9424
- CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12#155117
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 342.691 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 5.656
- CDK 2.12 · 2026-11-02
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
- 56.3%
- Applicability domain
- In domain
- Scaffold similarity
- 78.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.3%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 57.6%
- Applicability domain
- In domain
- Scaffold similarity
- 70.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 72.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 60.6%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 70.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
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
- 51.4%
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
- 79.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 88.8%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 74.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 97.5%
- 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
- In domain
- Scaffold similarity
- 70.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 71.2%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
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
- 79.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 74.9%
- Applicability domain
- In domain
- Scaffold similarity
- 83.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.