Molecule card · MolClass #40040
17408829
17408829: 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
- 17408829Mitochondrial Fusion · compound_name
- MolClass ID
- 40040
- InChIKey
- CYUXMFZLEXGGTG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C(=O)N2N=C(CC2(O)C(F)(F)F)C(C)C
- Standard InChI
- InChI=1S/C16H18F3N3O4/c1-9(2)12-8-15(25,16(17,18)19)22(21-12)14(24)13(23)20-10-4-6-11(26-3)7-5-10/h4-7,9,25H,8H2,1-3H3,(H,20,23)
- Stored Murcko scaffold
- N1=CCCN1[CH][CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.78
- 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 · 17408829