Molecule card · MolClass #28228
26730009
26730009: 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
- 26730009Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28228
- InChIKey
- FHRJFNXWOUSYCB-UHFFFAOYSA-N
- Canonical SMILES
- CCn3nc(C)cc3(C(=O)n1nc(C)c(c1(C))Sc2ncccn2)
- Standard InChI
- InChI=1S/C16H18N6OS/c1-5-21-13(9-10(2)19-21)15(23)22-12(4)14(11(3)20-22)24-16-17-7-6-8-18-16/h6-9H,5H2,1-4H3
- Stored Murcko scaffold
- n1ccc([CH]n2ncc(Sc3ncccn3)c2)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.631
- 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 · 26730009