Molecule card · MolClass #35345
14722706
14722706: 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
- 14722706Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35345
- InChIKey
- UFVYTBAYGAJUQD-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C2CCC3(CS(=O)(=O)N1CCOCC1)(C(=O)C2))
- Standard InChI
- InChI=1S/C14H23NO4S/c1-13(2)11-3-4-14(13,12(16)9-11)10-20(17,18)15-5-7-19-8-6-15/h11H,3-10H2,1-2H3
- Stored Murcko scaffold
- O1CCN(SCC23[CH]CC(CC2)C3)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.686
- 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 · 14722706