Molecule card · MolClass #28128
17386162
17386162: 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
- 17386162Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28128
- InChIKey
- CCXCKWUAHXLOMS-NKUHCKNESA-N
- Canonical SMILES
- Cc1ccc2OC=C(C(=O)c2(c1))C3NC(CS3)C(=O)O
- Standard InChI
- InChI=1S/C14H13NO4S/c1-7-2-3-11-8(4-7)12(16)9(5-19-11)13-15-10(6-20-13)14(17)18/h2-5,10,13,15H,6H2,1H3,(H,17,18)/t10-,13?/m0/s1
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)C3SCCN3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.574
- 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 · 17386162