Molecule card · MolClass #48733
16953129
16953129: 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
- 16953129Mitochondrial Fusion · compound_name
- MolClass ID
- 48733
- InChIKey
- CLMNLZSEODQMAR-OWBHPGMISA-N
- Canonical SMILES
- N#CC(=C(O)CSc1ccccc1(C(=O)O))c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C18H12N2O3S2/c19-9-12(17-20-13-6-2-4-8-16(13)25-17)14(21)10-24-15-7-3-1-5-11(15)18(22)23/h1-8,21H,10H2,(H,22,23)/b14-12-
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=CCSc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.195
- 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 · 16953129