Molecule card · MolClass #33348
856416
856416: 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
- 856416Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33348
- InChIKey
- WLGUNSSJWJBRJH-UHFFFAOYSA-N
- Canonical SMILES
- CCn1nnc(C(=O)O)c1(C(=O)O)
- Standard InChI
- InChI=1S/C6H7N3O4/c1-2-9-4(6(12)13)3(5(10)11)7-8-9/h2H2,1H3,(H,10,11)(H,12,13)
- Stored Murcko scaffold
- n1n[nH]cc1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 185.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.361
- 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 · 856416