Molecule card · MolClass #81223
S 01961
S 01961: 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
- S 01961Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81223
- InChIKey
- UKOMXNJCDWIWSI-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCN2CN(CCc1ccc(OC)c(c1)OC)C(=S)SC2)cc3(OC)
- Standard InChI
- InChI=1S/C23H30N2O4S2/c1-26-19-7-5-17(13-21(19)28-3)9-11-24-15-25(23(30)31-16-24)12-10-18-6-8-20(27-2)22(14-18)29-4/h5-8,13-14H,9-12,15-16H2,1-4H3
- Stored Murcko scaffold
- S1[CH]N(CN(C1)CCc2ccccc2)CCc3ccccc3
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.
- S 03085#81229
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.628 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.907
- 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
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 68.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 90.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 01961