Molecule card · MolClass #27842
856173
856173: 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
- 856173Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27842
- InChIKey
- CKIMVAXCZRYNJD-UHFFFAOYSA-N
- Canonical SMILES
- ONC=Nc1cccc2nonc12
- Standard InChI
- InChI=1S/C7H6N4O2/c12-9-4-8-5-2-1-3-6-7(5)11-13-10-6/h1-4,12H,(H,8,9)
- Stored Murcko scaffold
- n1onc2ccccc12
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.
- 597363#11144
- 379416#11163
- 1921467#15407
- 26669387#28514
- 24811430#41515
- 864791#41689
- 865153#41936
- 7973714#43474
- Nc1ccc2nonc2c1N#154539
- NC(=S)c1ccc2nonc2c1#154606
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.712
- 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 · 856173