Molecule card · MolClass #26191
24779508
24779508: 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
- 24779508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26191
- InChIKey
- MGXQJVSCAREJSS-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cnc1c(O)ncc(c12)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C7H6N4O3/c1-10-3-9-5-6(10)4(11(13)14)2-8-7(5)12/h2-3H,1H3,(H,8,12)
- Stored Murcko scaffold
- n1ccc2[nH]cnc2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.583
- 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 · 24779508