Molecule card · MolClass #45072
24799116
24799116: 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
- 24799116Mitochondrial Fusion · compound_name
- MolClass ID
- 45072
- InChIKey
- GJQFKRNCJGQMFA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(CCN(CC1)C2CCSC2)Cc3ccccc3C(F)(F)F
- Standard InChI
- InChI=1S/C20H26F3NO2S/c1-2-26-18(25)19(8-10-24(11-9-19)16-7-12-27-14-16)13-15-5-3-4-6-17(15)20(21,22)23/h3-6,16H,2,7-14H2,1H3
- Stored Murcko scaffold
- S1CCC(N2CCC(Cc3ccccc3)CC2)C1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.45
- 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 · 24799116