Molecule card · MolClass #49412
24804552
24804552: 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
- 24804552Mitochondrial Fusion · compound_name
- MolClass ID
- 49412
- InChIKey
- GFCITOQTLOBHIP-UHFFFAOYSA-N
- Canonical SMILES
- C1COC(C1)CNC(N2CCN(CC2)c3nc(cs3)c4ccc(cc4)Cl)=S
- Standard InChI
- InChI=1S/C19H23ClN4OS2/c20-15-5-3-14(4-6-15)17-13-27-19(22-17)24-9-7-23(8-10-24)18(26)21-12-16-2-1-11-25-16/h3-6,13,16H,1-2,7-12H2,(H,21,26)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N3CCN([CH]NCC4OCCC4)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
- 5
- 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
- 100.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.998 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.55
- 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 · 24804552