Molecule card · MolClass #25825
26660435
26660435: 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
- 26660435Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25825
- InChIKey
- YLVSVJDCTDBERH-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)([N+]([O-])=c1ccc(cc1=[N+]2([O-]))[N+](=O)[O-])
- Standard InChI
- InChI=1S/C9H9N3O4/c1-9(2)10(13)7-4-3-6(12(15)16)5-8(7)11(9)14/h3-5H,1-2H3
- Stored Murcko scaffold
- c1ccc2=[NH+]C[NH+]=c2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.643
- 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 · 26660435