Molecule card · MolClass #67688
S 04361
S 04361: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- S 04361Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 67688
- InChIKey
- ZZCHYXQOJIZKSX-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)C(C#N)(C#N)C1(CCCCC1)C3CCCC=C23
- Standard InChI
- InChI=1S/C18H20N4/c19-10-14-13-6-2-3-7-15(13)17(8-4-1-5-9-17)18(11-20,12-21)16(14)22/h6,15H,1-5,7-9,22H2
- Stored Murcko scaffold
- C1=CCC2(CCCCC2)C3C1=CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.504
- 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
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.1%
- Applicability domain
- In domain
- Scaffold similarity
- 92.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 55.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 86.5%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.5%
- Applicability domain
- In domain
- Scaffold similarity
- 88.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.9%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 74.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 04361