Molecule card · MolClass #45097
24813871
24813871: 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
- 24813871Mitochondrial Fusion · compound_name
- MolClass ID
- 45097
- InChIKey
- PUQTXJRFLBMLCT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc1nc(O)c3c(n1)N(c2ccc(cc2)OCC)C(=S)S3
- Standard InChI
- InChI=1S/C17H17N3O4S3/c1-3-23-11-7-5-10(6-8-11)20-14-13(27-17(20)25)15(22)19-16(18-14)26-9-12(21)24-4-2/h5-8H,3-4,9H2,1-2H3,(H,18,19,22)
- Stored Murcko scaffold
- n1cnc2c(S[CH]N2c3ccccc3)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 167.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.772
- 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 · 24813871