Molecule card · MolClass #49467
24799644
24799644: 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
- 24799644Mitochondrial Fusion · compound_name
- MolClass ID
- 49467
- InChIKey
- COAAYBIQAIPPNU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n2cc(cn2)CN3CCC(CO)(CC3)Cc4cccc(c4)C(F)(F)F
- Standard InChI
- InChI=1S/C25H28F3N3O/c1-19-5-7-23(8-6-19)31-17-21(15-29-31)16-30-11-9-24(18-32,10-12-30)14-20-3-2-4-22(13-20)25(26,27)28/h2-8,13,15,17,32H,9-12,14,16,18H2,1H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)CN3CCC(Cc4ccccc4)CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.1
- 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 · 24799644