Molecule card · MolClass #64446
SPB 01640
SPB 01640: 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
- SPB 01640Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 64446
- InChIKey
- MKQAJOYCHFCZLC-UHFFFAOYSA-N
- Canonical SMILES
- NC(=NOC(=O)Nc1ccc(cc1)Cl)c2ncc([N+](=O)[O-])s2
- Standard InChI
- InChI=1S/C11H8ClN5O4S/c12-6-1-3-7(4-2-6)15-11(18)21-16-9(13)10-14-5-8(22-10)17(19)20/h1-5H,(H2,13,16)(H,15,18)
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=Cc2nccs2
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
- 4
- 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
- 160.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.854
- 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
- 91.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 85.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 58.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- 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
- 28.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 95.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 71.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 69.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.6%
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
- 25.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 01640