Molecule card · MolClass #75031
5618507
5618507: 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 02347Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 75031
- InChIKey
- JRNZNKVMGWUEKL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3CC(=Nc2ccccc2S3)c4ccccc4
- Standard InChI
- InChI=1S/C23H21NO2S/c1-25-20-13-12-17(14-21(20)26-2)23-15-19(16-8-4-3-5-9-16)24-18-10-6-7-11-22(18)27-23/h3-14,23H,15H2,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccccc3)CC1c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.796
- 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
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 63.8%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 56.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 51.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
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
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 02347