Molecule card · MolClass #30352
24794303
24794303: 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
- 24794303Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30352
- InChIKey
- YRTAACQWZGOVPA-UHFFFAOYSA-N
- Canonical SMILES
- CCn2nnc(NC(=O)c1ccc(o1)[N+](=O)[O-])n2
- Standard InChI
- InChI=1S/C8H8N6O4/c1-2-13-11-8(10-12-13)9-7(15)5-3-4-6(18-5)14(16)17/h3-4H,2H2,1H3,(H,9,11,15)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]c2occc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.655
- 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 · 24794303