Molecule card · MolClass #29594
49666177
49666177: 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
- 49666177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29594
- InChIKey
- DQVXQRIGJKYGJH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2cn(Cc1ccccc1(F))c3ncccc23)C(F)(F)F
- Standard InChI
- InChI=1S/C16H10F4N2O/c17-13-6-2-1-4-10(13)8-22-9-12(14(23)16(18,19)20)11-5-3-7-21-15(11)22/h1-7,9H,8H2
- Stored Murcko scaffold
- n1cccc2ccn(c12)Cc3ccccc3
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.
- 17402215#45719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.32
- 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 · 49666177