Molecule card · MolClass #39712
14742065
14742065: 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
- 14742065Mitochondrial Fusion · compound_name
- MolClass ID
- 39712
- InChIKey
- PPXDDSODTJMVDB-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=S)SC(N(O)C(=O)Nc2cccc1ccccc12)C3(C)(C)
- Standard InChI
- InChI=1S/C17H19N3O2S2/c1-17(2)14(24-16(23)19(17)3)20(22)15(21)18-13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14,22H,1-3H3,(H,18,21)
- Stored Murcko scaffold
- [N]1[CH]SC([N][CH]Nc2cccc3ccccc32)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.131
- 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 · 14742065