Molecule card · MolClass #81144
RDR 03006
RDR 03006: 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 03006Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81144
- InChIKey
- GLHNQXZHGQMPEP-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc1ccc(c(c1)Cl)Cl)CS(=O)(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C15H13Cl3O4S/c16-10-1-4-13(5-2-10)23(20,21)9-11(19)8-22-12-3-6-14(17)15(18)7-12/h1-7,11,19H,8-9H2
- Stored Murcko scaffold
- O(c1ccccc1)CCCSc2ccccc2
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.
- RDR 03056#81146
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.687 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.399
- 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
- 68.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 87.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 64.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 82.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 03006