Molecule card · MolClass #50057
22408170
22408170: 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
- 22408170Mitochondrial Fusion · compound_name
- MolClass ID
- 50057
- InChIKey
- BFHPGTOGFCOEAS-RDRPBHBLSA-N
- Canonical SMILES
- CCOc1ccc(cc1)Oc4c(C=NNC(=O)COc2ccccc2(OC))c(C)nn4(c3ccccc3)
- Standard InChI
- InChI=1S/C28H28N4O5/c1-4-35-22-14-16-23(17-15-22)37-28-24(20(2)31-32(28)21-10-6-5-7-11-21)18-29-30-27(33)19-36-26-13-9-8-12-25(26)34-3/h5-18H,4,19H2,1-3H3,(H,30,33)/b29-18+
- Stored Murcko scaffold
- N(=Cc1cnn(-c2ccccc2)c1Oc3ccccc3)N[CH]COc4ccccc4
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.874
- 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 · 22408170