Molecule card · MolClass #46675
7968225
7968225: 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
- 7968225Mitochondrial Fusion · compound_name
- MolClass ID
- 46675
- InChIKey
- WUPHFGMBWFPNLC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N4CSCC4(C(=O)N1CCN(CC1)c2ccc(nn2)N3CCOCC3)
- Standard InChI
- InChI=1S/C18H26N6O3S/c1-14(25)24-13-28-12-15(24)18(26)23-6-4-21(5-7-23)16-2-3-17(20-19-16)22-8-10-27-11-9-22/h2-3,15H,4-13H2,1H3
- Stored Murcko scaffold
- n1nc(ccc1N2CCOCC2)N3CCN([CH]C4[N]CSC4)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
- 9
- 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
- 107.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.906
- 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 · 7968225