Molecule card · MolClass #80438
HTS 01522
HTS 01522: 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
- HTS 01522Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80438
- InChIKey
- CLKFZFXABRSTRU-UHFFFAOYSA-N
- Canonical SMILES
- CCC2(OC(Nc1ccccc12)c3cc(cc(c3(O))Cl)Cl)(c4ccccc4)
- Standard InChI
- InChI=1S/C22H19Cl2NO2/c1-2-22(14-8-4-3-5-9-14)17-10-6-7-11-19(17)25-21(27-22)16-12-15(23)13-18(24)20(16)26/h3-13,21,25-26H,2H2,1H3
- Stored Murcko scaffold
- O1C(Nc2ccccc2C1c3ccccc3)c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.401
- 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
- 59.3%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 67.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 52.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 69.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
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
- 39.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 88.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 78.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 01522