Molecule card · MolClass #32621
22406991
22406991: 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
- 22406991Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32621
- InChIKey
- LOXFKQXUZQDMGR-SEYXRHQNSA-N
- Canonical SMILES
- CC2=CSC(=Nc1ccccc1)N2(CCO)
- Standard InChI
- InChI=1S/C12H14N2OS/c1-10-9-16-12(14(10)7-8-15)13-11-5-3-2-4-6-11/h2-6,9,15H,7-8H2,1H3/b13-12-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC=CN2
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.
- 3713661#33786
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.327
- 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 · 22406991