Molecule card · MolClass #44029
17503907
17503907: 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
- 17503907Mitochondrial Fusion · compound_name
- MolClass ID
- 44029
- InChIKey
- LNLLWFFXFPKOOV-NTMALXAHSA-N
- Canonical SMILES
- CN3C(=O)C(=CN2CCc1ccccc12)C(=O)NC3=S
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-16-13(19)10(12(18)15-14(16)20)8-17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3,(H,15,18,20)/b10-8-
- Stored Murcko scaffold
- [N]1[CH]N[CH]C([CH]1)=CN2c3ccccc3CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.198
- 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 · 17503907