Molecule card · MolClass #54930
KM 05809
KM 05809: 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 05809Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 54930
- InChIKey
- GOQKKFRTKKYMFP-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)c2c(C1)c(Cl)sc2S(C)=NS(=O)(=O)c3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C17H17Cl2NO3S3/c1-17(2)8-12-14(13(21)9-17)16(24-15(12)19)25(3)20-26(22,23)11-6-4-10(18)5-7-11/h4-7H,8-9H2,1-3H3
- Stored Murcko scaffold
- N(Sc1ccccc1)=[S]c2scc3c2[CH]CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.882
- 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
- 56.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 96.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.3%
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
- 19.9%
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
- 18.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 05809