Molecule card · MolClass #41786
14721096
14721096: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14721096Mitochondrial Fusion · compound_name
- MolClass ID
- 41786
- InChIKey
- POEKIPJHRVDDPF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cc(oc3(CNC(=O)c2c(C)oc1CCCCc12))C(C)(C)C
- Standard InChI
- InChI=1S/C22H29NO5/c1-6-26-21(25)15-11-18(22(3,4)5)28-17(15)12-23-20(24)19-13(2)27-16-10-8-7-9-14(16)19/h11H,6-10,12H2,1-5H3,(H,23,24)
- Stored Murcko scaffold
- o1cccc1CN[CH]c2coc3c2CCCC3
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.
- 844349#43980
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.005
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 14721096