Molecule card · MolClass #44457
7977314
7977314: 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
- 7977314Mitochondrial Fusion · compound_name
- MolClass ID
- 44457
- InChIKey
- ABLYHHAPJOFYQH-YHYXMXQVSA-N
- Canonical SMILES
- C=CCSC3=NC(=Cc1cc(OC)c2OCOc2(c1))C(=O)S3
- Standard InChI
- InChI=1S/C15H13NO4S2/c1-3-4-21-15-16-10(14(17)22-15)5-9-6-11(18-2)13-12(7-9)19-8-20-13/h3,5-7H,1,4,8H2,2H3/b10-5-
- Stored Murcko scaffold
- N1=CS[CH]C1=Cc2ccc3OCOc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.308
- 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 · 7977314