Molecule card · MolClass #41488
4245558
4245558: 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
- 4245558Mitochondrial Fusion · compound_name
- MolClass ID
- 41488
- InChIKey
- RKAIXZVDIVCGOH-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N4C(=O)C2CCCN2C4(c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C19H19FN2O2/c1-24-16-5-2-4-15(12-16)22-18(13-7-9-14(20)10-8-13)21-11-3-6-17(21)19(22)23/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3N(CCC3)C2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.368
- 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 · 4245558