Molecule card · MolClass #80297
AW 00421
AW 00421: 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
- AW 00421Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80297
- InChIKey
- NKMAURKPBMOWRO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(NS(=O)(=O)c2ccc(c1csc(C)n1)s2)c(C)c3
- Standard InChI
- InChI=1S/C16H16N2O2S3/c1-10-4-5-13(11(2)8-10)18-23(19,20)16-7-6-15(22-16)14-9-21-12(3)17-14/h4-9,18H,1-3H3
- Stored Murcko scaffold
- n1cscc1-c2sc(SNc3ccccc3)cc2
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.
- AW 00430#80298
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.76
- 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
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 66.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
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
- 18.6%
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
- Outside domain
- Scaffold similarity
- 23.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00421