Molecule card · MolClass #28487
7975226
7975226: 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
- 7975226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28487
- InChIKey
- KQTKQKSKKRBLDB-QINSGFPZSA-N
- Canonical SMILES
- CCc1noc2CC(CC(C)SCC)CC(=NO)c12
- Standard InChI
- InChI=1S/C14H22N2O2S/c1-4-11-14-12(15-17)7-10(6-9(3)19-5-2)8-13(14)18-16-11/h9-10,17H,4-8H2,1-3H3/b15-12-
- Stored Murcko scaffold
- n1oc2c(c1)[CH]CCC2
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.
- 24806260#37956
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.496
- 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 · 7975226