Molecule card · MolClass #54630
KM 10779
KM 10779: 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 10779Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 54630
- InChIKey
- JLTQFVAOWLBLQQ-UHFFFAOYSA-N
- Canonical SMILES
- CSc2nc1ccc(cc1s2)NS(=O)(=O)c3ccc(Br)s3
- Standard InChI
- InChI=1S/C12H9BrN2O2S4/c1-18-12-14-8-3-2-7(6-9(8)19-12)15-21(16,17)11-5-4-10(13)20-11/h2-6,15H,1H3
- Stored Murcko scaffold
- n1csc2cc(ccc12)NSc3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.484
- 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
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 55.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
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
- 33.1%
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
- 21.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 10779