Molecule card · MolClass #52070
4259686
4259686: 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
- 4259686Mitochondrial Fusion · compound_name
- MolClass ID
- 52070
- InChIKey
- GEHDECVGTLMHRD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1ccc(cc1)c2nnco2)N(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C21H15N3O3/c25-21(27-19-13-11-16(12-14-19)20-23-22-15-26-20)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H
- Stored Murcko scaffold
- n1nc(oc1)-c2ccc(O[CH]N(c3ccccc3)c4ccccc4)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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.591
- 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 · 4259686