Molecule card · MolClass #150918
CCN(CC)CCCC(C)Nc1nc(C)nc2cc(Cl)ccc12
CCN(CC)CCCC(C)Nc1nc(C)nc2cc(Cl)ccc12: 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
- 150918
- InChIKey
- AJYXURRZDRISPR-UHFFFAOYSA-N
- Canonical SMILES
- ClC=1C=CC=2C(=NC(=NC2NC(C)CCCN(CC)CC)C)C1
- Standard InChI
- InChI=1S/C18H27ClN4/c1-5-23(6-2)11-7-8-13(3)20-18-16-10-9-15(19)12-17(16)21-14(4)22-18/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,21,22)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 8
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 41.05 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 334.887 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 4.27
- CDK 2.12 · 2026-10-29
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
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 85.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.3%
- Applicability domain
- In domain
- Scaffold similarity
- 87.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 51.5%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.6%
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
- 63.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 84.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
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
- 60.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.5%
- Applicability domain
- In domain
- Scaffold similarity
- 85.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 83.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
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
- In domain
- Scaffold similarity
- 54.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.