Molecule card · MolClass #49276
24813400
24813400: 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
- 24813400Mitochondrial Fusion · compound_name
- MolClass ID
- 49276
- InChIKey
- XPSIKVKQGXEMJM-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)C(O)(c2ccccc2(OC))C(CN3CCOCC3)c4ccccc4
- Standard InChI
- InChI=1S/C28H33NO3/c1-3-22-13-15-24(16-14-22)28(30,25-11-7-8-12-27(25)31-2)26(23-9-5-4-6-10-23)21-29-17-19-32-20-18-29/h4-16,26,30H,3,17-21H2,1-2H3
- Stored Murcko scaffold
- O1CCN(CC1)CC(c2ccccc2)C(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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.568 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.884
- 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 · 24813400