Molecule card · MolClass #25739
49674503
49674503: 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
- 49674503Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25739
- InChIKey
- OLIVZDQVMAZFHY-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(OC3CCN1C(C(O)COS1(=O)(=O))C3(O2))
- Standard InChI
- InChI=1S/C10H17NO6S/c1-10(2)16-7-3-4-11-8(9(7)17-10)6(12)5-15-18(11,13)14/h6-9,12H,3-5H2,1-2H3
- Stored Murcko scaffold
- O1SN2CCC3OCOC3C2CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.072
- 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 · 49674503