Molecule card · MolClass #50899
17415737
17415737: 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
- 17415737Mitochondrial Fusion · compound_name
- MolClass ID
- 50899
- InChIKey
- PDHMTGVLGUQWMF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c(NC(=O)COc1ccc(cc1)C(N2CCCCC2)=S)c(C)c3
- Standard InChI
- InChI=1S/C23H28N2O2S/c1-16-13-17(2)22(18(3)14-16)24-21(26)15-27-20-9-7-19(8-10-20)23(28)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H,24,26)
- Stored Murcko scaffold
- O(c1ccc(cc1)[CH]N2CCCCC2)C[CH]Nc3ccccc3
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
- 73.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.029
- 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 · 17415737