Molecule card · MolClass #44423
859045
859045: 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
- 859045Mitochondrial Fusion · compound_name
- MolClass ID
- 44423
- InChIKey
- AMQHKHNFHSKNBX-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CS1)c(nc5c2c4nnnc(NCc3ccco3)c4s5)N6CCOCC6)
- Standard InChI
- InChI=1S/C22H24N6O2S2/c1-22(2)10-14-15(12-31-22)20(28-5-8-29-9-6-28)24-21-16(14)17-18(32-21)19(26-27-25-17)23-11-13-4-3-7-30-13/h3-4,7H,5-6,8-12H2,1-2H3,(H,23,25,26)
- Stored Murcko scaffold
- n1nc(NCc2occc2)c3sc4nc(c5c(c4c3n1)CCSC5)N6CCOCC6
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
- 7
- 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
- 142.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.794
- 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 · 859045