Molecule card · MolClass #156122
Cl.CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O
Cl.CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O: 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
- 156122
- InChIKey
- YEJAJYAHJQIWNU-UHFFFAOYSA-N
- Canonical SMILES
- Cl.O=C1C=2C=CC=CC2C(=NN1C3CCN(C)CCC3)CC4=CC=C(Cl)C=C4
- Standard InChI
- InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H
- Stored Murcko scaffold
- N1=C(c2ccccc2[CH]N1C3CCNCCC3)Cc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 35.91 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 418.36 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 5.464
- 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
- 83.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 56.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 81.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 74.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
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
- 30.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 79.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.0%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.