Molecule card · MolClass #48172
7970028
7970028: 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
- 7970028Mitochondrial Fusion · compound_name
- MolClass ID
- 48172
- InChIKey
- VPIKAVXWXDAGII-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)C3=CC(=O)N(Cc2ccc(F)cc2)C(=O)N3
- Standard InChI
- InChI=1S/C19H22FN3O4/c1-2-27-18(25)14-7-9-22(10-8-14)16-11-17(24)23(19(26)21-16)12-13-3-5-15(20)6-4-13/h3-6,11,14H,2,7-10,12H2,1H3,(H,21,26)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=C(N[CH]2)N3CCCCC3
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.
- 14740493#43799
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.619
- 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 · 7970028