Molecule card · MolClass #81103
MWP 00248
MWP 00248: 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
- MWP 00248Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81103
- InChIKey
- SLVQKVJAGVGRHH-UHFFFAOYSA-N
- Canonical SMILES
- NC(Cc1csc2ccccc12)=NOC(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C17H15N3O2S/c18-16(10-12-11-23-15-9-5-4-8-14(12)15)20-22-17(21)19-13-6-2-1-3-7-13/h1-9,11H,10H2,(H2,18,20)(H,19,21)
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=CCc2csc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.682
- 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
inactive
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 68.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · MWP 00248