Molecule card · MolClass #45395
17515375
17515375: 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
- 17515375Mitochondrial Fusion · compound_name
- MolClass ID
- 45395
- InChIKey
- WEDLBIIPKYTHPW-PPDFBGJRSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C=C2C(=O)N(C(=N)S2)c3nccs3
- Standard InChI
- InChI=1S/C15H13N3O3S2/c1-20-10-4-3-9(7-11(10)21-2)8-12-13(19)18(14(16)23-12)15-17-5-6-22-15/h3-8,16H,1-2H3/b12-8-,16-14?
- Stored Murcko scaffold
- n1ccsc1N2[CH]SC(=Cc3ccccc3)[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.719
- 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 · 17515375