Molecule card · MolClass #33020
26729185
26729185: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26729185Antifungal Pump Inhibitors · compound_nameMWP 00307Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 33020
- InChIKey
- JEUOZRHTLUPANV-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)c3csc(Cc2c1cc(ccc1sc2Cl)Cl)n3
- Standard InChI
- InChI=1S/C13H9Cl2N3OS2/c14-6-1-2-10-7(3-6)8(12(15)21-10)4-11-17-9(5-20-11)13(19)18-16/h1-3,5H,4,16H2,(H,18,19)
- Stored Murcko scaffold
- n1ccsc1Cc2csc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.312
- 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
- 78.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.8%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 59.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
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
- 32.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26729185
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · MWP 00307