Molecule card · MolClass #81316
S 15348
S 15348: 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 15348Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81316
- InChIKey
- MOFMVNPNHQYOEK-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccccc1SC(C[N+](=O)[O-])c2ccc(cc2)C(C[N+](=O)[O-])Sc3ccccc3(N)
- Standard InChI
- InChI=1S/C22H22N4O4S2/c23-17-5-1-3-7-19(17)31-21(13-25(27)28)15-9-11-16(12-10-15)22(14-26(29)30)32-20-8-4-2-6-18(20)24/h1-12,21-22H,13-14,23-24H2
- Stored Murcko scaffold
- S(c1ccccc1)Cc2ccc(cc2)CSc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 188.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.446
- 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
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 64.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 82.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 79.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 57.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 15348