Molecule card · MolClass #27444
22411611
22411611: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22411611Antifungal Pump Inhibitors · compound_name22411611Mitochondrial Fusion · compound_name
- MolClass ID
- 27444
- InChIKey
- LPJIMKSTCPWMPF-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(CC16(C3C2C5C6(C1C(C23)(C45(OCCO4))Br)))c7ccccc7
- Standard InChI
- InChI=1S/C18H17BrO4S/c19-17-12-10-11(12)16(8-24(20,21)9-4-2-1-3-5-9)14(15(16)17)13(10)18(17)22-6-7-23-18/h1-5,10-15H,6-8H2
- Stored Murcko scaffold
- O1CCOC12C3C4C5C4C6(CSc7ccccc7)C3C6C52
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.551
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 22411611
Mitochondrial Fusion
Dataset #19 · 22411611