Molecule card · MolClass #28845
26727227
26727227: 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
- 26727227Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28845
- InChIKey
- ZMZHLCPYQPGZAO-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(cn2(CC(O)c1ccccc1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H13N3O3/c1-9-13-12(15(17)18)8-14(9)7-11(16)10-5-3-2-4-6-10/h2-6,8,11,16H,7H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CCc2ccccc2
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.
- Enilconazole#1961
- 1984897#18299
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.981
- 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 · 26727227