Molecule card · MolClass #28532
22403408
22403408: 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
- 22403408Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28532
- InChIKey
- XFMRCKNYXKSNSB-VAWYXSNFSA-N
- Canonical SMILES
- OC(c1ccccc1)=C(C2=NCCN2)n3cncn3
- Standard InChI
- InChI=1S/C13H13N5O/c19-12(10-4-2-1-3-5-10)11(13-15-6-7-16-13)18-9-14-8-17-18/h1-5,8-9,19H,6-7H2,(H,15,16)/b12-11+
- Stored Murcko scaffold
- n1cnn(c1)C(=Cc2ccccc2)C3=NCCN3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.916
- 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 · 22403408