Molecule card · MolClass #31712
24803715
24803715: 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
- 24803715Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31712
- InChIKey
- KQNIPRUSVXEELM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)n(n1)C2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C8H12N2O3S/c1-6-4-8(11)10(9-6)7-2-3-14(12,13)5-7/h4,7,11H,2-3,5H2,1H3
- Stored Murcko scaffold
- n1cccn1C2CSCC2
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.
- ZINC08055826#23850
- 24824455#30872
- 26657624#33744
- 24826287#38431
- 24831681#40673
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.799
- 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 · 24803715