Molecule card · MolClass #33089
17431884
17431884: 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
- 17431884Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33089
- InChIKey
- OQCVGSPOJORKJW-LFYBBSHMSA-N
- Canonical SMILES
- Cc2nnc(NN=Cc1ccc(O)c(c1)[N+](=O)[O-])nc2(O)
- Standard InChI
- InChI=1S/C11H10N6O4/c1-6-10(19)13-11(16-14-6)15-12-5-7-2-3-9(18)8(4-7)17(20)21/h2-5,18H,1H3,(H2,13,15,16,19)/b12-5+
- Stored Murcko scaffold
- n1nc(ncc1)NN=Cc2ccccc2
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
- 146.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.927
- 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 · 17431884