Molecule card · MolClass #33315
843268
843268: 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
- 843268Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33315
- InChIKey
- DQVKBZMURLITOU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)Cn1nc2ccccc2(n1)
- Standard InChI
- InChI=1S/C8H7N3O2/c12-8(13)5-11-9-6-3-1-2-4-7(6)10-11/h1-4H,5H2,(H,12,13)
- Stored Murcko scaffold
- n1[nH]nc2ccccc12
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.
- 1694#9739
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 68.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.012
- 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 · 843268