Molecule card · MolClass #45233
4245872
4245872: 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
- 4245872Mitochondrial Fusion · compound_name
- MolClass ID
- 45233
- InChIKey
- FDJRHCIWWPNQCN-UHFFFAOYSA-N
- Canonical SMILES
- CCN2CCCC2(CNC(=O)C(NC(=O)C1CCC(C)CC1)C(C)C)
- Standard InChI
- InChI=1S/C20H37N3O2/c1-5-23-12-6-7-17(23)13-21-20(25)18(14(2)3)22-19(24)16-10-8-15(4)9-11-16/h14-18H,5-13H2,1-4H3,(H,21,25)(H,22,24)
- Stored Murcko scaffold
- [CH](NCC1NCCC1)CN[CH]C2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.303
- 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 · 4245872