Molecule card · MolClass #42827
864678
864678: 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
- 864678Mitochondrial Fusion · compound_name
- MolClass ID
- 42827
- InChIKey
- JPBQVXRJKPBQTD-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C3=C(C1)NC(=O)CC3(C(=O)NCc2ccc(F)cc2))
- Standard InChI
- InChI=1S/C19H21FN2O3/c1-19(2)8-14-17(15(23)9-19)13(7-16(24)22-14)18(25)21-10-11-3-5-12(20)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,21,25)(H,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]C2C=3[CH]CCCC3N[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.409
- 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 · 864678