Molecule card · MolClass #48707
24797986
24797986: 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
- 24797986Mitochondrial Fusion · compound_name
- MolClass ID
- 48707
- InChIKey
- PJKPOHWNKJNSAJ-UHFFFAOYSA-N
- Canonical SMILES
- OCCC2CN(CCN2(Cc1ccsc1))Cc3ccc4nonc4(c3)
- Standard InChI
- InChI=1S/C18H22N4O2S/c23-7-3-16-12-21(5-6-22(16)11-15-4-8-25-13-15)10-14-1-2-17-18(9-14)20-24-19-17/h1-2,4,8-9,13,16,23H,3,5-7,10-12H2
- Stored Murcko scaffold
- n1onc2cc(ccc12)CN3CCN(Cc4cscc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.854
- 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 · 24797986