Molecule card · MolClass #80296
AW 00255
AW 00255: 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 00255Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80296
- InChIKey
- NDNOIUZZXOGXEH-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ccc(cc1)Oc2ccc(cc2)OC(F)(F)F)c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C19H13ClF3NO4S/c20-13-2-1-3-18(12-13)29(25,26)24-14-4-6-15(7-5-14)27-16-8-10-17(11-9-16)28-19(21,22)23/h1-12,24H
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)NSc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.985
- 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
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 66.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 62.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 55.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
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
- 36.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00255