Molecule card · MolClass #52167
4246475
4246475: 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
- 4246475Mitochondrial Fusion · compound_name
- MolClass ID
- 52167
- InChIKey
- YEQFLNAOYNQFAJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCCCN1C(=O)c2cc3OCOc3(cc2(NC1=S)))N4CCN(CC4)C(=O)c5ccco5
- Standard InChI
- InChI=1S/C24H26N4O6S/c29-21(26-8-10-27(11-9-26)23(31)18-5-4-12-32-18)6-2-1-3-7-28-22(30)16-13-19-20(34-15-33-19)14-17(16)25-24(28)35/h4-5,12-14H,1-3,6-11,15H2,(H,25,35)
- Stored Murcko scaffold
- o1cccc1[CH]N2CCN([CH]CCCCCN3[CH]Nc4cc5OCOc5cc4[CH]3)CC2
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
- 7
- 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
- 136.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.553 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.399
- 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 · 4246475