Molecule card · MolClass #151127
CN(C)c1ccc(cc1)c1ccc2ccccc2n1
CN(C)c1ccc(cc1)c1ccc2ccccc2n1: 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
- 151127
- InChIKey
- KLNWLOCDPWWNDS-UHFFFAOYSA-N
- Canonical SMILES
- N=1C=2C=CC=CC2C=CC1C=3C=CC(=CC3)N(C)C
- Standard InChI
- InChI=1S/C17H16N2/c1-19(2)15-10-7-14(8-11-15)17-12-9-13-5-3-4-6-16(13)18-17/h3-12H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1-c3ccccc3
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.
- 107027-12-3#6917
- 16219029#9401
- 1721516#12441
- 3630-0410#24914
- K783-3556#24995
- 49714036#30969
- 22403041#34919
- 22413217#49936
- 17407079#51139
- OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
- CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 2
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 16.13 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 248.323 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 4.363
- 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
active
- Model confidence
- 74.3%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
active
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 64.7%
- Applicability domain
- In domain
- Scaffold similarity
- 90.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 64.3%
- Applicability domain
- In domain
- Scaffold similarity
- 92.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 65.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 58.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 70.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 94.9%
- Applicability domain
- In domain
- Scaffold similarity
- 73.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 86.7%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 54.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 82.5%
- Applicability domain
- In domain
- Scaffold similarity
- 62.4%
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
- 90.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 95.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 76.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 57.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
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
- 38.6%
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
- In domain
- Scaffold similarity
- 81.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.