Molecule card · MolClass #31255
845268
845268: 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
- 845268Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31255
- InChIKey
- PUPBYWMMENCATA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc3cccc(CNc2nc1ccccc1n2(CC))c3(O)
- Standard InChI
- InChI=1S/C19H21N3O/c1-3-8-14-9-7-10-15(18(14)23)13-20-19-21-16-11-5-6-12-17(16)22(19)4-2/h3,5-7,9-12,23H,1,4,8,13H2,2H3,(H,20,21)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1NCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.568
- 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 · 845268