Molecule card · MolClass #39310
17513333
17513333: 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
- 17513333Mitochondrial Fusion · compound_name
- MolClass ID
- 39310
- InChIKey
- AGNHSVIMDAJRQO-HJWRWDBZSA-N
- Canonical SMILES
- C=CCN2C(=O)C(=CNN1CCOCC1)C(=O)NC2=S
- Standard InChI
- InChI=1S/C12H16N4O3S/c1-2-3-16-11(18)9(10(17)14-12(16)20)8-13-15-4-6-19-7-5-15/h2,8,13H,1,3-7H2,(H,14,17,20)/b9-8-
- Stored Murcko scaffold
- [N]1[CH]N[CH]C([CH]1)=CNN2CCOCC2
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.
- 17513209#40326
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 106 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.795
- 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 · 17513333