Molecule card · MolClass #43643
17507536
17507536: 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
- 17507536Mitochondrial Fusion · compound_name
- MolClass ID
- 43643
- InChIKey
- YKYSWSVDOCPYKZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc5ccc(C)c2c5(cc(C)c1nnc(n12)SCC(=O)Nc4nc3CCCCc3s4)
- Standard InChI
- InChI=1S/C22H23N5OS2/c1-12-8-9-13(2)19-15(12)10-14(3)20-25-26-22(27(19)20)29-11-18(28)24-21-23-16-6-4-5-7-17(16)30-21/h8-10H,4-7,11H2,1-3H3,(H,23,24,28)
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]Nc4nc5c(s4)CCCC5
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.
- 17408152#48128
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.36
- 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 · 17507536