Molecule card · MolClass #32383
49670611
49670611: 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
- 49670611Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32383
- InChIKey
- INDGFGKXFJXUMW-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nn(c1ccccc1)c3ccc(cc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H10N4O2/c14-13-11-8-10(17(18)19)6-7-12(11)16(15-13)9-4-2-1-3-5-9/h1-8H,(H2,14,15)
- Stored Murcko scaffold
- n1cc2ccccc2n1-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.
- 14732645#28752
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.919
- 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 · 49670611