Molecule card · MolClass #27930
50086524
50086524: 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
- 50086524Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27930
- InChIKey
- YWTYJOPNNQFBPC-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])NC2=NCCN2(Cc1ccc(nc1)Cl)
- Standard InChI
- InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
- Stored Murcko scaffold
- n1cccc(c1)CN2C=NCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.661 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.294
- 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 · 50086524