Molecule card · MolClass #80724
SEW 05920
SEW 05920: 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
- SEW 05920Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80724
- InChIKey
- VVRQKQIZACSQJK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(nc2Sc3ccccc3)Sc4ccccc4
- Standard InChI
- InChI=1S/C25H21N3O3S3/c1-18-12-14-21(15-13-18)34(30,31)28-25(29)26-22-16-17-23(32-19-8-4-2-5-9-19)27-24(22)33-20-10-6-3-7-11-20/h2-17H,1H3,(H2,26,28,29)
- Stored Murcko scaffold
- n1c(Sc2ccccc2)ccc(N[CH]NSc3ccccc3)c1Sc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 507.652 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.574
- 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
active
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 79.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 94.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 68.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
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
- 31.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 05920