Molecule card · MolClass #47193
17515534
17515534: 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
- 17515534Mitochondrial Fusion · compound_name
- MolClass ID
- 47193
- InChIKey
- LBLGCUCMHDFIBU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=C(CCS1)NC(=O)COc2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C18H17NO4S/c1-22-18(21)17-15(8-9-24-17)19-16(20)11-23-14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H,19,20)
- Stored Murcko scaffold
- O(c1ccc2ccccc2c1)C[CH]NC3=CSCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.438
- 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 · 17515534