Molecule card · MolClass #64213
SPB 03924
SPB 03924: 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
- SPB 03924Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 64213
- InChIKey
- WSQUCFZEYASUKU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)C(=O)ON=C(N)CSc2ncccc2C(F)(F)F
- Standard InChI
- InChI=1S/C13H11F3N4O3S/c1-7-5-9(19-22-7)12(21)23-20-10(17)6-24-11-8(13(14,15)16)3-2-4-18-11/h2-5H,6H2,1H3,(H2,17,20)
- Stored Murcko scaffold
- N(O[CH]c1nocc1)=CCSc2ncccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.533
- 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
- 37.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 72.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 91.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 17.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 03924