Molecule card · MolClass #44732
24823268
24823268: 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
- 24823268Mitochondrial Fusion · compound_name
- MolClass ID
- 44732
- InChIKey
- PPSAGMBHHOWANP-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C4C(C#N)=C(N)N(c2ccc(F)cc2)C=3CCS(=O)(=O)C=34
- Standard InChI
- InChI=1S/C21H18FN3O4S/c1-29-18-10-12(2-7-17(18)26)19-15(11-23)21(24)25(14-5-3-13(22)4-6-14)16-8-9-30(27,28)20(16)19/h2-7,10,19,26H,8-9,24H2,1H3
- Stored Murcko scaffold
- S1C2=C(N(C=CC2c3ccccc3)c4ccccc4)CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.193
- 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 · 24823268