Molecule card · MolClass #80787
SPB 07592
SPB 07592: 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 07592Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80787
- InChIKey
- WHICRIRVDPLYJQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)Cn1c(O)nnc1Sc2ncc([N+](=O)[O-])s2
- Standard InChI
- InChI=1S/C10H13N5O3S2/c1-3-6(2)5-14-8(16)12-13-9(14)20-10-11-4-7(19-10)15(17)18/h4,6H,3,5H2,1-2H3,(H,12,16)
- Stored Murcko scaffold
- n1nc(Sc2nccs2)[nH]c1
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.
- 26726822#26000
- [O-][N+](=O)c1sc(Sc2nnc(O)n2CCCCC)nc1#154952
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.383
- 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
- 94.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 74.7%
- 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
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 55.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 14.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 69.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 07592