Molecule card · MolClass #80740
SP 00988
SP 00988: 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
- SP 00988Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80740
- InChIKey
- YTHGEZFXLQYESD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cc(NS(=O)(=O)c2cccc(F)c2)n(n3)c4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C22H16Cl2FN3O3S/c1-31-17-8-5-14(6-9-17)21-13-22(27-32(29,30)18-4-2-3-15(25)11-18)28(26-21)16-7-10-19(23)20(24)12-16/h2-13,27H,1H3
- Stored Murcko scaffold
- n1c(cc(NSc2ccccc2)n1-c3ccccc3)-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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.526
- 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
inactive
- Model confidence
- 65.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 80.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
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
- 38.6%
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
- 19.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 72.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SP 00988