Molecule card · MolClass #51338
16953651
16953651: 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
- 16953651Mitochondrial Fusion · compound_name
- MolClass ID
- 51338
- InChIKey
- MAUHZDNUYZIQDD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)OCC(=O)OCC(=O)c2ccc3OCC(=O)Nc3(c2)
- Standard InChI
- InChI=1S/C20H19NO6/c1-12-5-13(2)7-15(6-12)25-11-20(24)27-9-17(22)14-3-4-18-16(8-14)21-19(23)10-26-18/h3-8H,9-11H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- O([CH]COc1ccccc1)C[CH]c2ccc3OC[CH]Nc3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.506
- 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 · 16953651