Molecule card · MolClass #26034
49672026
49672026: 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
- 49672026Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26034
- InChIKey
- CBEHDZXCPSGRMU-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)Oc2ccc3nnc1ccnn1c3(c2)
- Standard InChI
- InChI=1S/C12H11N5O2/c1-16(2)12(18)19-8-3-4-9-10(7-8)17-11(15-14-9)5-6-13-17/h3-7H,1-2H3
- Stored Murcko scaffold
- n1nc2ccnn2c3ccccc13
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.
- 49680279#25618
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.72
- 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 · 49672026