Molecule card · MolClass #80590
RDR 01792
RDR 01792: 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
- RDR 01792Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80590
- InChIKey
- QTZSLPHYWFXHNY-UHFFFAOYSA-N
- Canonical SMILES
- c2cn(c1cc(ccc1Cl)Cl)c(n2)SCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H11Cl3N2S/c17-12-3-1-11(2-4-12)10-22-16-20-7-8-21(16)15-9-13(18)5-6-14(15)19/h1-9H,10H2
- Stored Murcko scaffold
- n1ccn(c1SCc2ccccc2)-c3ccccc3
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.
- 17402753#51169
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.895
- 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
active
- Model confidence
- 79.3%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 73.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 73.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
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
- 32.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
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
- 20.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 01792