Molecule card · MolClass #50602
17507618
17507618: 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
- 17507618Mitochondrial Fusion · compound_name
- MolClass ID
- 50602
- InChIKey
- FDFHGZDQTBXWIJ-GDNBJRDFSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=C3C(=O)N(Nc2ccccc2)C(=S)S3
- Standard InChI
- InChI=1S/C17H14N2O3S2/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19(17(23)24-15)18-12-5-3-2-4-6-12/h2-10,18,20H,1H3/b15-10-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)Nc3ccccc3
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.
- 17412173#51037
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.228
- 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 · 17507618