Molecule card · MolClass #46542
4256602
4256602: 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
- 4256602Mitochondrial Fusion · compound_name
- MolClass ID
- 46542
- InChIKey
- NRJXBYNNCBGZQJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1Cc2cc(ccc2(O1))C(=O)C5=C(O)C(=O)N(CC3CCCO3)C5(c4ccco4)
- Standard InChI
- InChI=1S/C23H23NO6/c1-13-10-15-11-14(6-7-17(15)30-13)21(25)19-20(18-5-3-9-29-18)24(23(27)22(19)26)12-16-4-2-8-28-16/h3,5-7,9,11,13,16,20,26H,2,4,8,10,12H2,1H3
- Stored Murcko scaffold
- o1cccc1C2C(=C[CH]N2CC3OCCC3)[CH]c4ccc5OCCc5c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.721
- 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 · 4256602