Molecule card · MolClass #28006
22414199
22414199: 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
- 22414199Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28006
- InChIKey
- PVUOEFLVWMUVOP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1n2cccc2)N3N=C(CC3(O)(C(F)F))C(F)F
- Standard InChI
- InChI=1S/C16H13F4N3O2/c17-13(18)11-9-16(25,15(19)20)23(21-11)14(24)10-5-1-2-6-12(10)22-7-3-4-8-22/h1-8,13,15,25H,9H2
- Stored Murcko scaffold
- N1=CCCN1[CH]c2ccccc2-n3cccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.816
- 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 · 22414199