Molecule card · MolClass #32800
49723288
49723288: 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
- 49723288Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32800
- InChIKey
- DWYLAAXYCBPMLV-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCC(NS(=O)(=O)c1cc2OCC(=O)Nc2(cc1Cl))C3(C)
- Standard InChI
- InChI=1S/C16H21ClN2O4S/c1-9-4-3-5-12(10(9)2)19-24(21,22)15-7-14-13(6-11(15)17)18-16(20)8-23-14/h6-7,9-10,12,19H,3-5,8H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- O1c2cc(SNC3CCCCC3)ccc2N[CH]C1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.869 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.757
- 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 · 49723288