Molecule card · MolClass #50529
17510985
17510985: 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
- 17510985Mitochondrial Fusion · compound_name
- MolClass ID
- 50529
- InChIKey
- RVSHTIRVZIHMIC-GDNBJRDFSA-N
- Canonical SMILES
- COc2cc(ccc2(OS(=O)(=O)c1ccccc1))C=C3C(=O)NC(=S)S3
- Standard InChI
- InChI=1S/C17H13NO5S3/c1-22-14-9-11(10-15-16(19)18-17(24)25-15)7-8-13(14)23-26(20,21)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19,24)/b15-10-
- Stored Murcko scaffold
- O(Sc1ccccc1)c2ccc(cc2)C=C3S[CH]N[CH]3
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.
- 17509562#50566
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.497
- 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 · 17510985