Molecule card · MolClass #26956
14721099
14721099: 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
- 14721099Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26956
- InChIKey
- VUIAZZZFJMRANY-CXUHLZMHSA-N
- Canonical SMILES
- Nc3nc1ccccc1n3(N=Cc2cccnc2)
- Standard InChI
- InChI=1S/C13H11N5/c14-13-17-11-5-1-2-6-12(11)18(13)16-9-10-4-3-7-15-8-10/h1-9H,(H2,14,17)/b16-9+
- Stored Murcko scaffold
- n1cccc(c1)C=Nn2cnc3ccccc32
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.
- 861462#52358
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.668
- 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 · 14721099