Molecule card · MolClass #35271
14737747
14737747: 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
- 14737747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35271
- InChIKey
- GSTDCUFPVBNQTF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c2cc(ccc2(oc1(C(=O)O)))S(=O)(=O)NC3CCCCCCC3
- Standard InChI
- InChI=1S/C18H23NO5S/c1-12-15-11-14(9-10-16(15)24-17(12)18(20)21)25(22,23)19-13-7-5-3-2-4-6-8-13/h9-11,13,19H,2-8H2,1H3,(H,20,21)
- Stored Murcko scaffold
- o1ccc2cc(SNC3CCCCCCC3)ccc12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.689
- 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 · 14737747