Molecule card · MolClass #33251
24837236
24837236: 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
- 24837236Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33251
- InChIKey
- SKVQWPCSAFSCAA-UHFFFAOYSA-N
- Canonical SMILES
- CN2N=C(C(=O)NNc1c(F)c(F)cc(F)c1(F))c3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C16H10F4N4O2/c1-24-16(26)8-5-3-2-4-7(8)13(23-24)15(25)22-21-14-11(19)9(17)6-10(18)12(14)20/h2-6,21H,1H3,(H,22,25)
- Stored Murcko scaffold
- n1nc([CH]NNc2ccccc2)c3ccccc3c1
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
- 6
- 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
- 73.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.775
- 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 · 24837236