Molecule card · MolClass #27487
26729028
26729028: 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
- 26729028Antifungal Pump Inhibitors · compound_nameBTB 07373Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 27487
- InChIKey
- LREJBNBHJVKDJA-UHFFFAOYSA-N
- Canonical SMILES
- CN1N=CC(=C(C1(=O))Cl)S(=O)(=O)Cc2ccccc2
- Standard InChI
- InChI=1S/C12H11ClN2O3S/c1-15-12(16)11(13)10(7-14-15)19(17,18)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
- Stored Murcko scaffold
- n1ncc(SCc2ccccc2)cc1
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.
- 49666535#30699
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 75.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.747 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.696
- 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
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 68.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 88.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.2%
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
- 21.7%
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
- 29.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26729028
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 07373