Molecule card · MolClass #50301
17516619
17516619: 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
- 17516619Mitochondrial Fusion · compound_name
- MolClass ID
- 50301
- InChIKey
- YXKFUEXBSOOYDZ-UHFFFAOYSA-N
- Canonical SMILES
- CCNc3nc(CSc1ccccc1)nc2c3(c(C)c(C)s2)
- Standard InChI
- InChI=1S/C17H19N3S2/c1-4-18-16-15-11(2)12(3)22-17(15)20-14(19-16)10-21-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cc2ccsc2nc1CSc3ccccc3
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
- 3
- 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
- 91.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.698
- 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 · 17516619