Molecule card · MolClass #33787
26667002
26667002: 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
- 26667002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33787
- InChIKey
- DRPPUUNVHGUSGX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1c4ccccc4(oc1c(n2)SCc3cccc(F)c3)
- Standard InChI
- InChI=1S/C18H13FN2OS/c1-11-20-16-14-7-2-3-8-15(14)22-17(16)18(21-11)23-10-12-5-4-6-13(19)9-12/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1SCc4ccccc4
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
- 2
- 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
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.969
- 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 · 26667002