Molecule card · MolClass #46603
14737107
14737107: 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
- 14737107Mitochondrial Fusion · compound_name
- MolClass ID
- 46603
- InChIKey
- RKMTWTQJOROPPY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C=3C(=O)C(=O)C=3(NCCCN2CCCC(C)C2)
- Standard InChI
- InChI=1S/C20H32N4O4/c1-3-28-20(27)24-12-10-23(11-13-24)17-16(18(25)19(17)26)21-7-5-9-22-8-4-6-15(2)14-22/h15,21H,3-14H2,1-2H3
- Stored Murcko scaffold
- [N]1CCN(C=2[CH][CH]C2NCCCN3CCCCC3)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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.952
- 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 · 14737107