Molecule card · MolClass #32680
49736991
49736991: 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
- 49736991Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32680
- InChIKey
- LEIPWHUFAAIVQM-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)S(=O)(=O)c4ccc2c3c4(CC(=O)N3(CC(C)S2))
- Standard InChI
- InChI=1S/C17H22N2O3S2/c1-11-5-7-18(8-6-11)24(21,22)15-4-3-14-17-13(15)9-16(20)19(17)10-12(2)23-14/h3-4,11-12H,5-10H2,1-2H3
- Stored Murcko scaffold
- S(c1ccc2SCCN3[CH]Cc1c23)N4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.149
- 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 · 49736991