Molecule card · MolClass #44361
24818329
24818329: 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
- 24818329Mitochondrial Fusion · compound_name
- MolClass ID
- 44361
- InChIKey
- YLDQIQSPEOUFOO-UHFFFAOYSA-N
- Canonical SMILES
- CC1(Oc2cccnc2(NC1(=O)))(C(=O)NCCCN3CCOCC3)
- Standard InChI
- InChI=1S/C16H22N4O4/c1-16(15(22)19-13-12(24-16)4-2-5-17-13)14(21)18-6-3-7-20-8-10-23-11-9-20/h2,4-5H,3,6-11H2,1H3,(H,18,21)(H,17,19,22)
- Stored Murcko scaffold
- n1cccc2OC([CH]Nc12)[CH]NCCCN3CCOCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.349
- 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 · 24818329