Molecule card · MolClass #48004
856459
856459: 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
- 856459Mitochondrial Fusion · compound_name
- MolClass ID
- 48004
- InChIKey
- HFKFBNTUDPPSFC-OVCLIPMQSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)N=C(C)C=2C(=O)COC=2(O)
- Standard InChI
- InChI=1S/C14H15NO5/c1-8(13-11(16)7-20-14(13)17)15-10-6-9(18-2)4-5-12(10)19-3/h4-6,17H,7H2,1-3H3/b15-8+
- Stored Murcko scaffold
- N(=CC1=COC[CH]1)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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.289
- 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 · 856459