Molecule card · MolClass #32557
47195548
47195548: 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
- 47195548Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32557
- InChIKey
- HXVYGLARFPWKJJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(C(=O)Nc1ccccc1)c2ccc(cc2n3(O))C(F)(F)F
- Standard InChI
- InChI=1S/C17H13F3N2O2/c1-10-15(16(23)21-12-5-3-2-4-6-12)13-8-7-11(17(18,19)20)9-14(13)22(10)24/h2-9,24H,1H3,(H,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2c[nH]c3ccccc23
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.
- 17402715#47763
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.148
- 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 · 47195548