Molecule card · MolClass #32951
26729136
26729136: 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
- 26729136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32951
- InChIKey
- DZHLLUZYVVRZKS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)Nc3nn(C)c2cccc(F)c23
- Standard InChI
- InChI=1S/C16H14FN3O/c1-10-6-8-11(9-7-10)16(21)18-15-14-12(17)4-3-5-13(14)20(2)19-15/h3-9H,1-2H3,(H,18,19,21)
- Stored Murcko scaffold
- n1[nH]c2ccccc2c1N[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.847
- 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 · 26729136