Molecule card · MolClass #32748
24779981
24779981: 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
- 24779981Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32748
- InChIKey
- PYVHZWSCMNUMGK-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)NC(=O)c2c(N)c(C(=O)c1cc(F)ccc1(F))sc23
- Standard InChI
- InChI=1S/C15H11F2N3O3S/c1-2-20-14-9(13(22)19-15(20)23)10(18)12(24-14)11(21)7-5-6(16)3-4-8(7)17/h3-5H,2,18H2,1H3,(H,19,22,23)
- Stored Murcko scaffold
- [N]1[CH]N[CH]c2cc(sc12)[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.144
- 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 · 24779981