Molecule card · MolClass #36008
17407904
17407904: 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
- 17407904Mitochondrial Fusion · compound_name
- MolClass ID
- 36008
- InChIKey
- TUHVFKNTNUSOMW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)C3(C)(N(O)C(C)C(c2cccs2)=[N+]3([O-]))
- Standard InChI
- InChI=1S/C17H18N2O4S/c1-11-15(14-5-4-10-24-14)19(22)17(2,18(11)21)16(20)12-6-8-13(23-3)9-7-12/h4-11,21H,1-3H3
- Stored Murcko scaffold
- s1cccc1C2=[NH+]C([CH]c3ccccc3)NC2
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.
- 17407741#26538
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.004
- 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 · 17407904