Molecule card · MolClass #2361
4-(4-chlorophenyl)-N-(2-pyridinylmethylene)-1-piperazinamine
4-(4-chlorophenyl)-N-(2-pyridinylmethylene)-1-piperazinamine: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4-(4-chlorophenyl)-N-(2-pyridinylmethylene)-1-piperazinamineCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2361
- InChIKey
- XEILQAYUBZKHKX-UHFFFAOYSA-N
- Canonical SMILES
- c3ccc(C=NN1CCN(CC1)c2ccc(cc2)Cl)nc3
- Standard InChI
- InChI=1S/C16H17ClN4/c17-14-4-6-16(7-5-14)20-9-11-21(12-10-20)19-13-15-3-1-2-8-18-15/h1-8,13H,9-12H2
- Stored Murcko scaffold
- n1ccccc1C=NN2CCN(c3ccccc3)CC2
Registry normalization: MIGRATED_RAW. 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 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.799
- CDK 2.12 · 2026-08-19
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
- 55.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 56.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 98.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 82.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
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
- 28.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 10.2509086186882