Molecule card · MolClass #32437
863667
863667: 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
- 863667Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32437
- InChIKey
- QWUGEPXYICAZFI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc2nc(Nc1cccc(C)c1)nc(n2)OC=3C=CC(=O)N(C)N=3
- Standard InChI
- InChI=1S/C18H21N7O2/c1-11(2)19-16-21-17(20-13-7-5-6-12(3)10-13)23-18(22-16)27-14-8-9-15(26)25(4)24-14/h5-11H,1-4H3,(H2,19,20,21,22,23)
- Stored Murcko scaffold
- n1nc(Oc2ncnc(n2)Nc3ccccc3)ccc1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.243
- 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 · 863667