Molecule card · MolClass #52115
4256770
4256770: 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
- 4256770Mitochondrial Fusion · compound_name
- MolClass ID
- 52115
- InChIKey
- VLGIHPDIKKJWQT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2ccc(COc1ccc(cc1)Cl)o2)N3CCN(CC3)Cc4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C24H23ClN2O5/c25-18-2-4-19(5-3-18)29-15-20-6-8-22(32-20)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2
- Stored Murcko scaffold
- o1c(ccc1COc2ccccc2)[CH]N3CCN(Cc4ccc5OCOc5c4)CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.904 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.368
- 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 · 4256770