Molecule card · MolClass #26356
24788141
24788141: 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
- 24788141Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26356
- InChIKey
- QXFKVERNDLFESB-UHFFFAOYSA-N
- Canonical SMILES
- CN1CN(CN=C1(N[N+](=O)[O-]))c2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H12N6O4/c1-13-7-14(6-11-10(13)12-16(19)20)8-3-2-4-9(5-8)15(17)18/h2-5H,6-7H2,1H3,(H,11,12)
- Stored Murcko scaffold
- N1=CNCN(c2ccccc2)C1
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
- 117.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.432
- 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 · 24788141