Molecule card · MolClass #50221
22402986
22402986: 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
- 22402986Mitochondrial Fusion · compound_name
- MolClass ID
- 50221
- InChIKey
- OFZLQFHESVJEDF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(c1ccccc1)C(=O)c3cccc2C(=O)C(C)=C(Oc23)c4ccccc4
- Standard InChI
- InChI=1S/C27H25NO3/c1-3-4-18-28(21-14-9-6-10-15-21)27(30)23-17-11-16-22-24(29)19(2)25(31-26(22)23)20-12-7-5-8-13-20/h5-17H,3-4,18H2,1-2H3
- Stored Murcko scaffold
- [N]([CH]c1cccc2[CH]C=C(Oc12)c3ccccc3)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.276
- 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 · 22402986