Molecule card · MolClass #80383
CD 05071
CD 05071: 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
- CD 05071Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80383
- InChIKey
- WOUBMEAWKUNBNU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)COC(=O)Nc3ccc(CSc2ccc(cc2)Cl)o3
- Standard InChI
- InChI=1S/C22H22ClNO3S/c1-15(2)17-5-3-16(4-6-17)13-26-22(25)24-21-12-9-19(27-21)14-28-20-10-7-18(23)8-11-20/h3-12,15H,13-14H2,1-2H3,(H,24,25)
- Stored Murcko scaffold
- O([CH]Nc1oc(cc1)CSc2ccccc2)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.935 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.56
- 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
- 93.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 92.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
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
- 22.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 05071