Molecule card · MolClass #47618
22415093
22415093: 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
- 22415093Mitochondrial Fusion · compound_name
- MolClass ID
- 47618
- InChIKey
- DEVBDPVDCFRFSB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C3C1CCC(C1)C3(C(=O)NNC(=O)c2ccc(o2)Br)
- Standard InChI
- InChI=1S/C14H15BrN2O5/c15-9-4-3-8(22-9)12(18)16-17-13(19)10-6-1-2-7(5-6)11(10)14(20)21/h3-4,6-7,10-11H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21)
- Stored Murcko scaffold
- o1cccc1[CH]NN[CH]C2CC3CCC2C3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.674
- 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 · 22415093