Molecule card · MolClass #44196
7967568
7967568: 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
- 7967568Mitochondrial Fusion · compound_name
- MolClass ID
- 44196
- InChIKey
- BKIMCDMWKFAYAY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)C=3C(=O)C(=O)C=3(NCc2ccco2)
- Standard InChI
- InChI=1S/C17H20N2O5/c1-2-23-17(22)11-5-3-7-19(10-11)14-13(15(20)16(14)21)18-9-12-6-4-8-24-12/h4,6,8,11,18H,2-3,5,7,9-10H2,1H3
- Stored Murcko scaffold
- o1cccc1CNC=2[CH][CH]C2N3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.621
- 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 · 7967568