Molecule card · MolClass #45460
24814435
24814435: 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
- 24814435Mitochondrial Fusion · compound_name
- MolClass ID
- 45460
- InChIKey
- PGUWEBSYSVRODB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCCCC1)N2CCN(C2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C16H23N3O3S/c20-16(13-17-9-5-2-6-10-17)18-11-12-19(14-18)23(21,22)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2
- Stored Murcko scaffold
- S(c1ccccc1)N2CN([CH]CN3CCCCC3)CC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.068
- 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 · 24814435