Molecule card · MolClass #33833
24817579
24817579: 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
- 24817579Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33833
- InChIKey
- SZFQNMKRXGGHRJ-UHFFFAOYSA-N
- Canonical SMILES
- COc2cnc(nc2(Oc1ccc(F)cc1(F)))c3ccccn3
- Standard InChI
- InChI=1S/C16H11F2N3O2/c1-22-14-9-20-15(12-4-2-3-7-19-12)21-16(14)23-13-6-5-10(17)8-11(13)18/h2-9H,1H3
- Stored Murcko scaffold
- n1ccc(nc1-c2ncccc2)Oc3ccccc3
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.
- 17402139#51204
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 57.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.773
- 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 · 24817579