Molecule card · MolClass #52427
856745
856745: 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
- 856745Mitochondrial Fusion · compound_name
- MolClass ID
- 52427
- InChIKey
- PTCFPQFBIUFIAV-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(o1)c4c(N)c3c2CCCCc2c(nc3s4)N5CCOCC5
- Standard InChI
- InChI=1S/C21H23N3O4S/c1-26-21(25)15-7-6-14(28-15)18-17(22)16-12-4-2-3-5-13(12)19(23-20(16)29-18)24-8-10-27-11-9-24/h6-7H,2-5,8-11,22H2,1H3
- Stored Murcko scaffold
- n1c2sc(cc2c3c(c1N4CCOCC4)CCCC3)-c5occc5
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.
- 1582116#15284
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.264
- 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 · 856745