Molecule card · MolClass #80454
HTS 04228
HTS 04228: 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 04228Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80454
- InChIKey
- SWNIRCZZQPXJLQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(=O)NCc2csc3ccc(cc23)Cl
- Standard InChI
- InChI=1S/C18H16ClNO3S/c1-22-15-5-3-11(7-16(15)23-2)18(21)20-9-12-10-24-17-6-4-13(19)8-14(12)17/h3-8,10H,9H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- s1cc(c2ccccc12)CN[CH]c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.844 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.051
- 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
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 68.8%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
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
- 44.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.8%
- 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
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
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
- 28.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 04228