Molecule card · MolClass #65838
SPB 06520
SPB 06520: 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 06520Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 65838
- InChIKey
- QWWBLWPVERVWOX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)Sc2nnc(SC)s2
- Standard InChI
- InChI=1S/C13H9F3N4O2S3/c1-3-22-10(21)7-4-6(5-17)9(18-8(7)13(14,15)16)24-12-20-19-11(23-2)25-12/h4H,3H2,1-2H3
- Stored Murcko scaffold
- n1nc(sc1)Sc2ncccc2
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.
- 24828450#26844
- [O-][N+](=O)c1cccnc1Sc1sc(N=CN(C)C)nn1#154255
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 167.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.809
- 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
- 94.8%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 71.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.3%
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
- 21.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 16.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 06520