Molecule card · MolClass #34621
24820297
24820297: 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
- 24820297Antifungal Pump Inhibitors · compound_nameSPB 01291Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 34621
- InChIKey
- YTPFBADZNZQMCC-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)COc1ccc(cc1)C2SCCS2
- Standard InChI
- InChI=1S/C11H14N2O2S2/c12-13-10(14)7-15-9-3-1-8(2-4-9)11-16-5-6-17-11/h1-4,11H,5-7,12H2,(H,13,14)
- Stored Murcko scaffold
- S1CCSC1c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.053
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 94.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 71.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 77.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 92.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24820297
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 01291