Molecule card · MolClass #26870
24821251
24821251: 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
- 24821251Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26870
- InChIKey
- OGBYAZKZKCZBGR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCC1(C)(CN(NC1(=O))c2ccccc2)
- Standard InChI
- InChI=1S/C13H16N2O3/c1-10(16)18-9-13(2)8-15(14-12(13)17)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,17)
- Stored Murcko scaffold
- c1ccc(cc1)N2N[CH]CC2
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
- 5
- 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
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.008
- 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 · 24821251