Molecule card · MolClass #155969
CN1CCCCC1c1ccc(-c2cccnc2)nc1.Cl
CN1CCCCC1c1ccc(-c2cccnc2)nc1.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
- 155969
- InChIKey
- PFWHFUPRJSEODI-UHFFFAOYSA-N
- Canonical SMILES
- Cl.N1=CC=CC(=C1)C=2N=CC(=CC2)C3N(C)CCCC3
- Standard InChI
- InChI=1S/C16H19N3.ClH/c1-19-10-3-2-6-16(19)14-7-8-15(18-12-14)13-5-4-9-17-11-13;/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3;1H
- Stored Murcko scaffold
- n1cccc(c1)-c2ncc(cc2)C3NCCCC3
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
- 3
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 29.02 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 289.804 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 2.777
- 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
inactive
- Model confidence
- 69.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 64.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
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
- 35.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 90.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
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
- 36.5%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 62.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 79.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
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
- 43.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.