Molecule card · MolClass #33773
51087660
51087660: 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
- 51087660Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33773
- InChIKey
- CAHQJSUXVVBODJ-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)N1CCC2(CC1)(OCCN2S(=O)(=O)c3ccc(C)cc3)
- Standard InChI
- InChI=1S/C16H24N2O5S2/c1-3-24(19,20)17-10-8-16(9-11-17)18(12-13-23-16)25(21,22)15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3
- Stored Murcko scaffold
- O1CCN(Sc2ccccc2)C13CCNCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.626
- 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 · 51087660