Molecule card · MolClass #37239
7973588
7973588: 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
- 7973588Mitochondrial Fusion · compound_name
- MolClass ID
- 37239
- InChIKey
- JVPROWICRHWDAR-UHFFFAOYSA-N
- Canonical SMILES
- COC2CCCc1cc(OC)c(OC)c(O)c1C2(=O)
- Standard InChI
- InChI=1S/C14H18O5/c1-17-9-6-4-5-8-7-10(18-2)14(19-3)13(16)11(8)12(9)15/h7,9,16H,4-6H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]CCCC2
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.
- 17517109#50284
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.413
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 84.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 87.5%
- Applicability domain
- In domain
- Scaffold similarity
- 82.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.5%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 82.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 57.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 52.2%
- Applicability domain
- In domain
- Scaffold similarity
- 82.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
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
- 60.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 84.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 7973588