Molecule card · MolClass #28848
24822122
24822122: 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
- 24822122Antifungal Pump Inhibitors · compound_name24822122Mitochondrial Fusion · compound_name
- MolClass ID
- 28848
- InChIKey
- GSVXVOJOSUCXHP-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CCN(CC1)OCc2ccc(F)cc2Cl)
- Standard InChI
- InChI=1S/C11H13ClFNO3S/c12-11-7-10(13)2-1-9(11)8-17-14-3-5-18(15,16)6-4-14/h1-2,7H,3-6,8H2
- Stored Murcko scaffold
- O(N1CCSCC1)Cc2ccccc2
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.
- 24822123#36362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.744 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.803
- 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 · 24822122
Mitochondrial Fusion
Dataset #19 · 24822122