Molecule card · MolClass #52950
SEW 00747
SEW 00747: 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 00747Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 52950
- InChIKey
- UUZHVNSGMHRYQD-UHFFFAOYSA-N
- Canonical SMILES
- NC(CCSc1ccc(cc1)Cl)=NOC(=O)Nc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C16H15Cl2N3O2S/c17-11-1-5-13(6-2-11)20-16(22)23-21-15(19)9-10-24-14-7-3-12(18)4-8-14/h1-8H,9-10H2,(H2,19,21)(H,20,22)
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=CCCSc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.986
- 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
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 63.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 62.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 53.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 00747