Molecule card · MolClass #25519
26671213
26671213: 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
- 26671213Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25519
- InChIKey
- JKHUCXGVGAGENO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC2NC(=O)N(C2(N1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C4H5N5O4/c10-3-5-1-2(7-3)8(9(12)13)4(11)6-1/h1-2H,(H,6,11)(H2,5,7,10)
- Stored Murcko scaffold
- [N]1[CH]NC2N[CH]NC12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.114 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.492
- 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 · 26671213