Molecule card · MolClass #49691
24787080
24787080: 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
- 24787080Mitochondrial Fusion · compound_name
- MolClass ID
- 49691
- InChIKey
- WOBPZFKXPCYOLU-YBFXNURJSA-N
- Canonical SMILES
- O=C(O)c1cc(ccc1Cl)c4ccc(C=C3C(=O)N(Cc2ccccc2)C(=S)S3)o4
- Standard InChI
- InChI=1S/C22H14ClNO4S2/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(28-18)11-19-20(25)24(22(29)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11+
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3S[CH]N([CH]3)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.937 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.464
- 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 · 24787080