Molecule card · MolClass #29075
865422
865422: 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
- 865422Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29075
- InChIKey
- WWUXRAWFAFPGPY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cnc2nc(C)nn2(c1(C))
- Standard InChI
- InChI=1S/C9H10N4O/c1-5-8(6(2)14)4-10-9-11-7(3)12-13(5)9/h4H,1-3H3
- Stored Murcko scaffold
- n1cnn2cccnc12
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.
View all molecules with this 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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 190.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.424
- 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 · 865422