Molecule card · MolClass #34518
26725785
26725785: 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
- 26725785Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34518
- InChIKey
- NZXHZLHVFJTBHF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1(F))Nc3nnc(c2ccc(F)cc2)s3
- Standard InChI
- InChI=1S/C15H10F2N4OS/c16-10-7-5-9(6-8-10)13-20-21-15(23-13)19-14(22)18-12-4-2-1-3-11(12)17/h1-8H,(H2,18,19,21,22)
- Stored Murcko scaffold
- n1nc(sc1N[CH]Nc2ccccc2)-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.
- 1538960#17745
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.028
- 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 · 26725785