Molecule card · MolClass #32730
26658062
26658062: 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
- 26658062Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32730
- InChIKey
- QYKJAKMJYFUJKK-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c1c(O)cc(N)nc1N(C)C2(=O)
- Standard InChI
- InChI=1S/C9H10N4O3/c1-12-7-6(4(14)3-5(10)11-7)8(15)13(2)9(12)16/h3H,1-2H3,(H3,10,11,14)
- Stored Murcko scaffold
- n1cnc2ncccc2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.254
- 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 · 26658062