Molecule card · MolClass #52049
4263129
4263129: 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
- 4263129Mitochondrial Fusion · compound_name
- MolClass ID
- 52049
- InChIKey
- WQEJWVAHJNEUHH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccco1)N2CCN(CC2)C(=O)C4c5ccccc5(Oc3ccccc34)
- Standard InChI
- InChI=1S/C23H20N2O4/c26-22(20-10-5-15-28-20)24-11-13-25(14-12-24)23(27)21-16-6-1-3-8-18(16)29-19-9-4-2-7-17(19)21/h1-10,15,21H,11-14H2
- Stored Murcko scaffold
- o1cccc1[CH]N2CCN([CH]C3c4ccccc4Oc5ccccc53)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.356
- 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 · 4263129