Molecule card · MolClass #46438
4262701
4262701: 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
- 4262701Mitochondrial Fusion · compound_name
- MolClass ID
- 46438
- InChIKey
- PFDQHCCXBOSNHD-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)CN4C(=O)C1(OCC(C)(CO1)c2ccccc2)c3ccccc34
- Standard InChI
- InChI=1S/C24H28N2O4/c1-4-25(5-2)21(27)15-26-20-14-10-9-13-19(20)24(22(26)28)29-16-23(3,17-30-24)18-11-7-6-8-12-18/h6-14H,4-5,15-17H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]C2(OCC(c3ccccc3)CO2)c4ccccc14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.38
- 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 · 4262701