Molecule card · MolClass #26348
24820499
24820499: 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
- 24820499Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26348
- InChIKey
- GRFNGXYHSFMJAM-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc2NC(CC(=O)n2(n1))c3ccccc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H10N6O3/c12-10-14-11-13-7(5-9(18)16(11)15-10)6-3-1-2-4-8(6)17(19)20/h1-4,7H,5H2,(H3,12,13,14,15)
- Stored Murcko scaffold
- n1cnn2[CH]CC(Nc12)c3ccccc3
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.
- 24821197#36289
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.713
- 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 · 24820499