Molecule card · MolClass #42531
845378
845378: 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
- 845378Mitochondrial Fusion · compound_name
- MolClass ID
- 42531
- InChIKey
- UMRDXBPZTJBZPP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2C4C=CC3(CN(Cc1ccncc1)C(=O)C23)(O4)
- Standard InChI
- InChI=1S/C15H14N2O4/c18-13-12-11(14(19)20)10-1-4-15(12,21-10)8-17(13)7-9-2-5-16-6-3-9/h1-6,10-12H,7-8H2,(H,19,20)
- Stored Murcko scaffold
- n1ccc(cc1)CN2[CH]C3CC4OC3(C=C4)C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.907
- 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 · 845378