Molecule card · MolClass #38629
4240571
4240571: 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
- 4240571Mitochondrial Fusion · compound_name
- MolClass ID
- 38629
- InChIKey
- KIXYIVXVBMJTJS-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(C(=NC(c1ccc(F)cc1)N2(O))c3ccccc3)
- Standard InChI
- InChI=1S/C17H17FN2O/c1-17(2)15(12-6-4-3-5-7-12)19-16(20(17)21)13-8-10-14(18)11-9-13/h3-11,16,21H,1-2H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)CNC1c3ccccc3
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.
- 24807357#38601
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.043
- 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 · 4240571