Molecule card · MolClass #45113
17510654
17510654: 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
- 17510654Mitochondrial Fusion · compound_name
- MolClass ID
- 45113
- InChIKey
- DSTBDSBKYGCGNP-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1ccccc1N(O)N4(c2ccc(cc2)S(=O)(=O)N3CCOCC3)
- Standard InChI
- InChI=1S/C17H18N4O5S/c22-17-18-15-3-1-2-4-16(15)21(23)20(17)13-5-7-14(8-6-13)27(24,25)19-9-11-26-12-10-19/h1-8,23H,9-12H2,(H,18,22)
- Stored Murcko scaffold
- O1CCN(Sc2ccc(cc2)N3[CH]Nc4ccccc4N3)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.128
- 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 · 17510654