Molecule card · MolClass #29029
51087879
51087879: 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
- 51087879Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29029
- InChIKey
- AOBOENGQFGWLIJ-BHXCPLFDSA-N
- Canonical SMILES
- N#CC(N=Nc1ccccc1(O))=NNc2ccccc2(O)
- Standard InChI
- InChI=1S/C14H11N5O2/c15-9-14(18-16-10-5-1-3-7-12(10)20)19-17-11-6-2-4-8-13(11)21/h1-8,16,20-21H/b18-14-,19-17?
- Stored Murcko scaffold
- N(=Nc1ccccc1)C=NNc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.184
- 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 · 51087879