Molecule card · MolClass #81062
KM 05576
KM 05576: 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
- KM 05576Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81062
- InChIKey
- ODFZMYDMRMKHAT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NS(=O)(=O)c2ccc(s2)S(=O)(=O)c3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C17H12ClF3N2O5S3/c1-28-12-4-2-11(3-5-12)23-31(26,27)15-7-6-14(29-15)30(24,25)16-13(18)8-10(9-22-16)17(19,20)21/h2-9,23H,1H3
- Stored Murcko scaffold
- n1ccccc1Sc2sc(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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 147.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.935 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.675
- 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
- 59.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 87.0%
- 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
- 95.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
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
- 26.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.9%
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
- 23.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 05576