Molecule card · MolClass #42378
858723
858723: 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
- 858723Mitochondrial Fusion · compound_name
- MolClass ID
- 42378
- InChIKey
- BTGZWBYRCPGBLS-PPZQOGLRSA-N
- Canonical SMILES
- CC(NC(=O)c1cccs1)=C2C(=O)CC3C2C3(C)(C)
- Standard InChI
- InChI=1S/C15H17NO2S/c1-8(16-14(18)11-5-4-6-19-11)12-10(17)7-9-13(12)15(9,2)3/h4-6,9,13H,7H2,1-3H3,(H,16,18)/b12-8-/t9-,13-/m1/s1
- Stored Murcko scaffold
- s1cccc1[CH]NC=C2[CH]CC3CC23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.447
- 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 · 858723