Molecule card · MolClass #53377
HTS 04857
HTS 04857: 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 04857Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 53377
- InChIKey
- IJZDXJUOMZXEJQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN(C(C)c2(cc1(OC)))C(=O)c4c(c3ccccc3s4)Cl
- Standard InChI
- InChI=1S/C21H20ClNO3S/c1-12-15-11-17(26-3)16(25-2)10-13(15)8-9-23(12)21(24)20-19(22)14-6-4-5-7-18(14)27-20/h4-7,10-12H,8-9H2,1-3H3
- Stored Murcko scaffold
- s1c(cc2ccccc12)[CH]N3Cc4ccccc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.19
- 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
- 81.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 80.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 70.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
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
- 31.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 04857