Molecule card · MolClass #32044
49678018
49678018: 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
- 49678018Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32044
- InChIKey
- HIZWCIMRJUGIGA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)c2ccc3nncn3(n2))C(F)(F)F
- Standard InChI
- InChI=1S/C13H8F3N5O/c14-13(15,16)12(22)18-9-3-1-2-8(6-9)10-4-5-11-19-17-7-21(11)20-10/h1-7H,(H,18,22)
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.312
- 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 · 49678018