Molecule card · MolClass #48128
17408152
17408152: 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
- 17408152Mitochondrial Fusion · compound_name
- MolClass ID
- 48128
- InChIKey
- PUYIOIRZWDUOMB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2cc(C)c3nnc(n3(c2(c1)))SCC(=O)Nc5nc4CCCCc4s5
- Standard InChI
- InChI=1S/C21H21N5OS2/c1-12-7-8-14-10-13(2)19-24-25-21(26(19)16(14)9-12)28-11-18(27)23-20-22-15-5-3-4-6-17(15)29-20/h7-10H,3-6,11H2,1-2H3,(H,22,23,27)
- 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.
- 17507536#43643
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
- 423.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.134
- 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 · 17408152