Molecule card · MolClass #26308
26667297
26667297: 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
- 26667297Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26308
- InChIKey
- GHZIDXUVPILBFT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cn1c3nc2ccccn2c3[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H8N6O4/c1-7-12-9(16(18)19)6-15(7)10-11(17(20)21)14-5-3-2-4-8(14)13-10/h2-6H,1H3
- Stored Murcko scaffold
- n1ccn(c1)-c2nc3ccccn3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.864
- 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 · 26667297