Molecule card · MolClass #38959
865707
865707: 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
- 865707Mitochondrial Fusion · compound_name
- MolClass ID
- 38959
- InChIKey
- YEQHGRUULNKIHC-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(OC(=O)C3(Cc1ccccc1N2CCCCC23)(C(=O)O4))
- Standard InChI
- InChI=1S/C18H21NO4/c1-17(2)22-15(20)18(16(21)23-17)11-12-7-3-4-8-13(12)19-10-6-5-9-14(18)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C2([CH]OC1)Cc3ccccc3N4CCCCC42
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.533
- 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 · 865707