Molecule card · MolClass #29311
26670410
26670410: 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
- 26670410Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29311
- InChIKey
- NZZXYSALXUIPNT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c2cnc3nc1ccccc1n3(c2(O))
- Standard InChI
- InChI=1S/C11H7N3O3/c15-9-6(10(16)17)5-12-11-13-7-3-1-2-4-8(7)14(9)11/h1-5,15H,(H,16,17)
- Stored Murcko scaffold
- n1cccn2c1nc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.192 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.613
- 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 · 26670410