Molecule card · MolClass #51113
17409085
17409085: 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
- 17409085Mitochondrial Fusion · compound_name
- MolClass ID
- 51113
- InChIKey
- MTXOAJNODHZMNY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(NCc4ccco4)=S
- Standard InChI
- InChI=1S/C23H25N3OS/c28-23(24-18-21-12-7-17-27-21)26-15-13-25(14-16-26)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,22H,13-16,18H2,(H,24,28)
- Stored Murcko scaffold
- o1cccc1CN[CH]N2CCN(CC2)C(c3ccccc3)c4ccccc4
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
- 63.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.143
- 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 · 17409085