Molecule card · MolClass #81423
SPB 07935
SPB 07935: 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 07935Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81423
- InChIKey
- STJUKLCGPTUUSK-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cnc(s1)Sc5nnc(c2ccco2)n5(c3ccc(cc3)OCc4ccccc4)
- Standard InChI
- InChI=1S/C22H15N5O4S2/c28-27(29)19-13-23-22(32-19)33-21-25-24-20(18-7-4-12-30-18)26(21)16-8-10-17(11-9-16)31-14-15-5-2-1-3-6-15/h1-13H,14H2
- Stored Murcko scaffold
- n1nc(-c2occc2)n(c1Sc3nccs3)-c4ccc(OCc5ccccc5)cc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.494
- 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
- 55.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 55.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 87.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.7%
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
- 25.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 96.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 07935