Molecule card · MolClass #44089
22412892
22412892: 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
- 22412892Mitochondrial Fusion · compound_name
- MolClass ID
- 44089
- InChIKey
- SPWWAGPHPLQOBU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2OC(C)(C)CNC(=O)c2(cc1(OC))
- Standard InChI
- InChI=1S/C13H17NO4/c1-13(2)7-14-12(15)8-5-10(16-3)11(17-4)6-9(8)18-13/h5-6H,7H2,1-4H3,(H,14,15)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.571
- 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 · 22412892