Molecule card · MolClass #31065
26669379
26669379: 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
- 26669379Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31065
- InChIKey
- UVAJBRFMOFTOJG-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nn(C)c2c(O)nc(nc12)c3cc(ccc3(OCC))S(=O)(=O)N(C)CCO
- Standard InChI
- InChI=1S/C20H27N5O5S/c1-5-7-15-17-18(25(4)23-15)20(27)22-19(21-17)14-12-13(8-9-16(14)30-6-2)31(28,29)24(3)10-11-26/h8-9,12,26H,5-7,10-11H2,1-4H3,(H,21,22,27)
- Stored Murcko scaffold
- n1cc2nc(ncc2[nH]1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.82
- 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 · 26669379