Molecule card · MolClass #34568
49819080
49819080: 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
- 49819080Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34568
- InChIKey
- QKOHOSTXAQZUKT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)c3nc(c(NCCCN2CCOCC2)o3)S(=O)(=O)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C23H26FN3O4S/c1-17-4-2-5-18(16-17)21-26-23(32(28,29)20-8-6-19(24)7-9-20)22(31-21)25-10-3-11-27-12-14-30-15-13-27/h2,4-9,16,25H,3,10-15H2,1H3
- Stored Murcko scaffold
- n1c(oc(NCCCN2CCOCC2)c1Sc3ccccc3)-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.508
- 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 · 49819080