Molecule card · MolClass #46639
14727339
14727339: 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
- 14727339Mitochondrial Fusion · compound_name
- MolClass ID
- 46639
- InChIKey
- LWXLHBOXVJLIFB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC2=C(C(=O)NC(=O)N2(c1ccccc1(F)))C(N3)(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C14H7F7N4O3/c15-5-3-1-2-4-6(5)25-8-7(9(26)23-11(25)28)12(13(16,17)18,14(19,20)21)24-10(27)22-8/h1-4H,(H2,22,24,27)(H,23,26,28)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N[CH]C3=C2N[CH]NC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.663
- 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 · 14727339