Molecule card · MolClass #41447
4245564
4245564: 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
- 4245564Mitochondrial Fusion · compound_name
- MolClass ID
- 41447
- InChIKey
- TWRYOUCDCAUXJF-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(OC(O1)c2ccccc2)C(=O)c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C18H17NO5/c1-12-10-19(24-18(23-12)13-5-3-2-4-6-13)17(20)14-7-8-15-16(9-14)22-11-21-15/h2-9,12,18H,10-11H2,1H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)[CH]N3OC(OCC3)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.977
- 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 · 4245564