Molecule card · MolClass #39368
22411806
22411806: 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
- 22411806Mitochondrial Fusion · compound_name
- MolClass ID
- 39368
- InChIKey
- XUDNLNCBWRSXDQ-BZZOAKBMSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C4C(C(C)=Nc3nc2ccccc2n34)=C(O)c5ccccc5
- Standard InChI
- InChI=1S/C26H23N3O3/c1-16-23(25(30)17-9-5-4-6-10-17)24(19-15-18(31-2)13-14-22(19)32-3)29-21-12-8-7-11-20(21)28-26(29)27-16/h4-15,24,30H,1-3H3/b25-23-
- Stored Murcko scaffold
- N1=CC(=Cc2ccccc2)C(c3ccccc3)n4c1nc5ccccc54
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.783
- 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 · 22411806