Molecule card · MolClass #47663
4241306
4241306: 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
- 4241306Mitochondrial Fusion · compound_name
- MolClass ID
- 47663
- InChIKey
- MYFVWGDYJNFUHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C=3C(=O)C(=O)C=3(NCCCN(CC)Cc2ccccc2)
- Standard InChI
- InChI=1S/C23H32N4O4/c1-3-25(17-18-9-6-5-7-10-18)12-8-11-24-19-20(22(29)21(19)28)26-13-15-27(16-14-26)23(30)31-4-2/h5-7,9-10,24H,3-4,8,11-17H2,1-2H3
- Stored Murcko scaffold
- [N]1CCN(C=2[CH][CH]C2NCCCNCc3ccccc3)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.924
- 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 · 4241306