Molecule card · MolClass #30185
26669508
26669508: 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
- 26669508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30185
- InChIKey
- OATXUJVUGQPUHK-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1ccccc1n2c(nnc2S)c3cnccn3
- Standard InChI
- InChI=1S/C13H8F3N5S/c14-13(15,16)8-3-1-2-4-10(8)21-11(19-20-12(21)22)9-7-17-5-6-18-9/h1-7H,(H,20,22)
- Stored Murcko scaffold
- n1nc(-c2nccnc2)n(c1)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.77
- 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 · 26669508