Molecule card · MolClass #47059
17415663
17415663: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17415663Mitochondrial Fusion · compound_name
- MolClass ID
- 47059
- InChIKey
- XNQWCXXMOOGJGP-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC#CCC2(O)(c3ccccc3(c1ccccc12)))C(C)C
- Standard InChI
- InChI=1S/C22H25NO/c1-4-23(17(2)3)16-10-9-15-22(24)20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h5-8,11-14,17,24H,4,15-16H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)-c3ccccc3C2
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.
- N- (9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE (NPC-15199)#2343
- 96563-09-6#2687
- 2784-86-3#2762
- 96563-10-9#2767
- 525-64-4#3363
- 53-95-2#3476
- 7083-63-8#3627
- 61064-66-2#3680
- 153-78-6#3685
- 63224-45-3#3742
- 2523-37-7#3787
- 389104-59-0#3871
- 1838-56-8#3932
- 1147-55-3#4064
- 6344-63-4#4245
- 96563-07-4#4248
- 304-28-9#4329
- 525-03-1#4352
- 64724-48-7#4591
- 7151-65-7#4644
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.44
- 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
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 76.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 54.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 88.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 94.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
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
- 31.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 82.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17415663