Molecule card · MolClass #80583
RDR 00913
RDR 00913: 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 00913Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80583
- InChIKey
- HGXKXDKNVTYHMG-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(Nc1ccc(cc1)Oc2ccc(cc2)Cl)=S)c3ccccc3
- Standard InChI
- InChI=1S/C21H19ClN2OS/c1-15(16-5-3-2-4-6-16)23-21(26)24-18-9-13-20(14-10-18)25-19-11-7-17(22)8-12-19/h2-15H,1H3,(H2,23,24,26)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)N[CH]NCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.03
- 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
- 93.7%
- Applicability domain
- In domain
- Scaffold similarity
- 71.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 76.3%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 55.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 69.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
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
- 29.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 00913