Molecule card · MolClass #32441
24798731
24798731: 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
- 24798731Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32441
- InChIKey
- HFYPPKXHMJENOO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)s1)c2nn(cc2(CN(C)CC(O)CO))c3ccccc3(F)
- Standard InChI
- InChI=1S/C20H24FN3O2S/c1-13-8-17(14(2)27-13)20-15(9-23(3)11-16(26)12-25)10-24(22-20)19-7-5-4-6-18(19)21/h4-8,10,16,25-26H,9,11-12H2,1-3H3
- Stored Murcko scaffold
- n1c(ccn1-c2ccccc2)-c3cscc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.564
- 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 · 24798731