Molecule card · MolClass #50966
17411857
17411857: 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
- 17411857Mitochondrial Fusion · compound_name
- MolClass ID
- 50966
- InChIKey
- KELNNHYHNPIZMZ-BGPOSVGRSA-N
- Canonical SMILES
- O=C(C=CC=Cc1ccccc1)CC4(O)(C(=O)N(CCc2ccccc2)c3ccccc34)
- Standard InChI
- InChI=1S/C28H25NO3/c30-24(16-8-7-15-22-11-3-1-4-12-22)21-28(32)25-17-9-10-18-26(25)29(27(28)31)20-19-23-13-5-2-6-14-23/h1-18,32H,19-21H2/b15-7+,16-8+
- Stored Murcko scaffold
- c1ccc(cc1)C=CC=C[CH]CC2[CH]N(c3ccccc32)CCc4ccccc4
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
- 4
- 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
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.236
- 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 · 17411857