Molecule card · MolClass #81387
SPB 02371
SPB 02371: 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 02371Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81387
- InChIKey
- BAWIKNJTMONHPS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2noc(c1ccc(cc1)Cl)c2C(=O)ON=C(N)c3ccc(cc3)C(C)(C)C
- Standard InChI
- InChI=1S/C22H22ClN3O3/c1-13-18(19(28-25-13)14-7-11-17(23)12-8-14)21(27)29-26-20(24)15-5-9-16(10-6-15)22(2,3)4/h5-12H,1-4H3,(H2,24,26)
- Stored Murcko scaffold
- N(O[CH]c1cnoc1-c2ccccc2)=Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.882 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.864
- 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
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 93.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 17.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 02371