Molecule card · MolClass #51072
17410652
17410652: 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
- 17410652Mitochondrial Fusion · compound_name
- MolClass ID
- 51072
- InChIKey
- NBFUTRHFZTUZSC-VULFUBBASA-N
- Canonical SMILES
- CN(C(=O)C(=NNc1cccc(c1)C(F)(F)F)C(=O)C(F)(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C18H13F6N3O2/c1-27(13-8-3-2-4-9-13)16(29)14(15(28)18(22,23)24)26-25-12-7-5-6-11(10-12)17(19,20)21/h2-10,25H,1H3/b26-14+
- Stored Murcko scaffold
- N(=C[CH][N]c1ccccc1)Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.371
- 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 · 17410652