Molecule card · MolClass #51923
14720631
14720631: 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
- 14720631Mitochondrial Fusion · compound_name
- MolClass ID
- 51923
- InChIKey
- BGEULKLIKKJDIZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)C(=O)CC(=O)c2cc(ccc2(O))Cl
- Standard InChI
- InChI=1S/C19H19ClO3/c1-19(2,3)13-6-4-12(5-7-13)17(22)11-18(23)15-10-14(20)8-9-16(15)21/h4-10,21H,11H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[CH]c2ccccc2
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.
- 24802764#34677
- 16953357#51343
- 14735795#51582
- Cc1ccccc1C(=O)CC(=O)c1ccccc1O#152701
- COc1ccc(cc1)C(=O)CC(=O)c1cc(C)ccc1O#152711
- Cc1ccc(c(O)c1)C(=O)CC(=O)c1ccccc1C#152719
- Oc1ccccc1C(=O)CC(=O)c1ccc(Cl)cc1#152727
- Oc1ccccc1C(=O)CC(=O)c1ccccc1Cl#152728
- COc1ccc(cc1)C(=O)CC(=O)c1ccccc1O#152729
- Cc1ccc(O)c(c1)C(=O)CC(=O)c1ccccc1C#152736
- Cc1ccc(O)c(c1)C(=O)CC(=O)c1ccccc1#152744
- Oc1ccccc1C(=O)CC(=O)c1cccc(F)c1#152758
- COc1ccc(cc1)C(=O)CC(=O)c1ccc(C)cc1O#152760
- Cc1ccc(cc1)C(=O)CC(=O)c1ccccc1O#152761
- Cc1ccc(cc1)C(=O)CC(=O)c1cc(C)ccc1O#152766
- Cc1cccc(c1)C(=O)CC(=O)c1ccc(C)cc1O#152768
- Cc1cccc(c1)C(=O)CC(=O)c1ccccc1O#152769
- Cc1ccc(c(O)c1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C#152771
- COc1ccc(O)c(c1)C(=O)CC(=O)c1ccccc1#152779
- Oc1ccccc1C(=O)CC(=O)c1ccc(Br)cc1#152796
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.806 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.121
- 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
active
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 94.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 89.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 57.2%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 88.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 98.2%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
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
- In domain
- Scaffold similarity
- 51.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 86.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 14720631