Molecule card · MolClass #50576
17508250
17508250: 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
- 17508250Mitochondrial Fusion · compound_name
- MolClass ID
- 50576
- InChIKey
- IVQVKEFZHUOPFV-ZMOGYAJESA-N
- Canonical SMILES
- CCc4nnc(NS(=O)(=O)c1ccc(cc1)N=Cc3c(C)nn(c2ccc(C)c(C)c2)c3(O))s4
- Standard InChI
- InChI=1S/C23H24N6O3S2/c1-5-21-25-26-23(33-21)28-34(31,32)19-10-7-17(8-11-19)24-13-20-16(4)27-29(22(20)30)18-9-6-14(2)15(3)12-18/h6-13,30H,5H2,1-4H3,(H,26,28)/b24-13+
- Stored Murcko scaffold
- n1nc(sc1)NSc2ccc(N=Cc3cnn(c3)-c4ccccc4)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.608 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.032
- 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 · 17508250