Molecule card · MolClass #31447
49645112
49645112: 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
- 49645112Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31447
- InChIKey
- ILUKYDTWSCCIQJ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc2nn(nc2(c1))c3cc(ccc3(O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9N5O3/c13-7-1-3-9-10(5-7)15-16(14-9)11-6-8(17(19)20)2-4-12(11)18/h1-6,18H,13H2
- Stored Murcko scaffold
- n1c2ccccc2nn1-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.
- 25973-55-1#2710
- 215245-16-2#4880
- 194590-84-6#5012
- 1920953#13514
- 1925649#17340
- 1280147#17730
- 24834940#30439
- 4262953#31471
- 49642934#33554
- 24804230#49434
- 24803606#49439
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 120.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.865
- 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 · 49645112