Molecule card · MolClass #67191
JA 00056
JA 00056: 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
- JA 00056Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 67191
- InChIKey
- CEQPEKHLBZNDQM-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(c1ccccc1)=C2C=CC(C=C2)=NO
- Standard InChI
- InChI=1S/C14H10N2O/c15-10-14(11-4-2-1-3-5-11)12-6-8-13(16-17)9-7-12/h1-9,17H
- Stored Murcko scaffold
- [CH]1C=CC(C=C1)=Cc2ccccc2
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.
- JA 00132#81009
- N#CC(=C1C=CC(=NO)C(Br)=C1)c1ccccc1#151797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.172
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 67.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 73.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
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
- 27.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JA 00056