Molecule card · MolClass #31936
7972668
7972668: 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
- 7972668Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31936
- InChIKey
- LGDSYPRYABNHCB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCOCC3CC1(CC(C)(OC1(=O))c2csc(N)n2)(C(=O)O3)
- Standard InChI
- InChI=1S/C17H24N2O5S/c1-10(2)4-5-22-7-11-6-17(13(20)23-11)9-16(3,24-14(17)21)12-8-25-15(18)19-12/h8,10-11H,4-7,9H2,1-3H3,(H2,18,19)
- Stored Murcko scaffold
- n1cscc1C2O[CH]C3([CH]OCC3)C2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.844
- 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 · 7972668