Molecule card · MolClass #15161
1439388
1439388: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 857558Mitochondrial Fusion · compound_name
- MolClass ID
- 15161
- InChIKey
- MTCYUOAMUALYPW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(=O)Nc2ncnc1CC(C)(C)CC(=O)c12
- Standard InChI
- InChI=1S/C15H21N3O2/c1-9(2)5-12(20)18-14-13-10(16-8-17-14)6-15(3,4)7-11(13)19/h8-9H,5-7H2,1-4H3,(H,16,17,18,20)
- Stored Murcko scaffold
- n1cnc2c(c1)[CH]CCC2
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.
- 7972149#31485
- 7974858#36515
- 14723934#38038
- CCCCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1#151101
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.941
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 83.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.4%
- Applicability domain
- In domain
- Scaffold similarity
- 82.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 66.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 87.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
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
- 27.6%
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
- 27.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1439388
Mitochondrial Fusion
Dataset #19 · 857558