Molecule card · MolClass #34579
24834206
24834206: 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
- 24834206Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34579
- InChIKey
- RYHIIZVPMJLUNF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cccnc1SCC(=O)NC34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C18H22N2O3S/c21-15(10-24-16-14(17(22)23)2-1-3-19-16)20-18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2,(H,20,21)(H,22,23)
- Stored Murcko scaffold
- n1ccccc1SC[CH]NC23CC4CC(CC(C4)C2)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 24834206