Molecule card · MolClass #31925
24828531
24828531: 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
- 24828531Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31925
- InChIKey
- OYTJAOJMSXMYPC-UHFFFAOYSA-N
- Canonical SMILES
- CCSc3nc(c1ccccc1)c(c2ccccc2)n3(CC(O)CO)
- Standard InChI
- InChI=1S/C20H22N2O2S/c1-2-25-20-21-18(15-9-5-3-6-10-15)19(16-11-7-4-8-12-16)22(20)13-17(24)14-23/h3-12,17,23-24H,2,13-14H2,1H3
- Stored Murcko scaffold
- n1c[nH]c(-c2ccccc2)c1-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.212
- 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 · 24828531