Molecule card · MolClass #52146
4249740
4249740: 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
- 4249740Mitochondrial Fusion · compound_name
- MolClass ID
- 52146
- InChIKey
- YHKIGVPQFDRJTO-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(NC(=O)CN1CCN(CC1)CC(=O)Nc2ccc(cc2)OCc3ccccc3)
- Standard InChI
- InChI=1S/C28H32N4O4/c1-35-26-10-6-5-9-25(26)30-28(34)20-32-17-15-31(16-18-32)19-27(33)29-23-11-13-24(14-12-23)36-21-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3,(H,29,33)(H,30,34)
- Stored Murcko scaffold
- O(c1ccc(cc1)N[CH]CN2CCN(C[CH]Nc3ccccc3)CC2)Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.579 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.722
- 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 · 4249740