Molecule card · MolClass #18431
1650900
1650900: 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
- MolClass ID
- 18431
- InChIKey
- ISMDJEWLVHMDGS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)nc(nc3(Nc2cccc(c2)Cl))C4CCNCC4
- Standard InChI
- InChI=1S/C19H13ClN4/c20-14-4-3-5-15(12-14)22-19-16-6-1-2-7-17(16)23-18(24-19)13-8-10-21-11-9-13/h1-12H,(H,22,23,24)
- Stored Murcko scaffold
- n1ccc(cc1)-c2nc3ccccc3c(n2)Nc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.423
- 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
- 51.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 72.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 60.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 94.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
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
- 29.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 67.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1650900