Molecule card · MolClass #42875
17508612
17508612: 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
- 17508612Mitochondrial Fusion · compound_name
- MolClass ID
- 42875
- InChIKey
- WZFUXTHRISPVME-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)CC2CC(=O)N(C2(=O))c3nc(C(C)=O)c(C)s3
- Standard InChI
- InChI=1S/C19H20N2O3S/c1-10-5-11(2)7-14(6-10)8-15-9-16(23)21(18(15)24)19-20-17(12(3)22)13(4)25-19/h5-7,15H,8-9H2,1-4H3
- Stored Murcko scaffold
- n1ccsc1N2[CH]CC([CH]2)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.974
- 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 · 17508612