Molecule card · MolClass #63505
KM 06626
KM 06626: 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
- KM 06626Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 63505
- InChIKey
- WERXUKHHNJYRLU-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1c3nsnc3(ccc1Sc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C12H6ClN3O2S2/c13-7-1-3-8(4-2-7)19-10-6-5-9-11(15-20-14-9)12(10)16(17)18/h1-6H
- Stored Murcko scaffold
- n1snc2cc(Sc3ccccc3)ccc12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.918
- 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
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 80.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 87.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.6%
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
- 20.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 06626