Molecule card · MolClass #44564
865637
865637: 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
- 865637Mitochondrial Fusion · compound_name
- MolClass ID
- 44564
- InChIKey
- LRKQBHOIUNSART-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)NC(=NC2(c1ccccc1))N3CCCCC3
- Standard InChI
- InChI=1S/C18H23N3O3/c1-2-24-17(23)14-15(13-9-5-3-6-10-13)19-18(20-16(14)22)21-11-7-4-8-12-21/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3,(H,19,20,22)
- Stored Murcko scaffold
- N1=C(N[CH]CC1c2ccccc2)N3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.767
- 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 · 865637