Molecule card · MolClass #43069
24798036
24798036: 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
- 24798036Mitochondrial Fusion · compound_name
- MolClass ID
- 43069
- InChIKey
- WLJWCAXYWKQDEE-VMPITWQZSA-N
- Canonical SMILES
- CN(C(=O)CC2C(=O)NCCN2(CC=Cc1ccccc1))C3CCOCC3
- Standard InChI
- InChI=1S/C21H29N3O3/c1-23(18-9-14-27-15-10-18)20(25)16-19-21(26)22-11-13-24(19)12-5-8-17-6-3-2-4-7-17/h2-8,18-19H,9-16H2,1H3,(H,22,26)/b8-5+
- Stored Murcko scaffold
- [N]([CH]CC1[CH]NCCN1CC=Cc2ccccc2)C3CCOCC3
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
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.265
- 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 · 24798036