Molecule card · MolClass #50103
22407390
22407390: 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
- 22407390Mitochondrial Fusion · compound_name
- MolClass ID
- 50103
- InChIKey
- CGXLEFVGTBDOHR-UHFFFAOYSA-N
- Canonical SMILES
- CCN4C=C(C(=O)OCC(=O)c1cc(C)n(c1(C))c2cccc(c2)C(F)(F)F)C(=O)c3ccc(C)nc34
- Standard InChI
- InChI=1S/C27H24F3N3O4/c1-5-32-13-22(24(35)20-10-9-15(2)31-25(20)32)26(36)37-14-23(34)21-11-16(3)33(17(21)4)19-8-6-7-18(12-19)27(28,29)30/h6-13H,5,14H2,1-4H3
- Stored Murcko scaffold
- n1cccc2[CH]C([CH]OC[CH]c3ccn(c3)-c4ccccc4)=CNc12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 511.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.504
- 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 · 22407390