Molecule card · MolClass #52072
4260047
4260047: 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
- 4260047Mitochondrial Fusion · compound_name
- MolClass ID
- 52072
- InChIKey
- JHUGPCBKFREDMC-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)c2ccc(cc2)NC(=O)c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C20H23N3O3/c1-2-22-9-11-23(12-10-22)17-6-4-16(5-7-17)21-20(24)15-3-8-18-19(13-15)26-14-25-18/h3-8,13H,2,9-12,14H2,1H3,(H,21,24)
- Stored Murcko scaffold
- O1c2ccc([CH]Nc3ccc(cc3)N4CCNCC4)cc2OC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.877
- 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 · 4260047