Molecule card · MolClass #33054
26729765
26729765: 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
- 26729765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33054
- InChIKey
- GKGWXHAPCTUVGT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3cc(Cc2ccccn2)c(O)nn3
- Standard InChI
- InChI=1S/C17H15N3O/c1-12-5-7-13(8-6-12)16-11-14(17(21)20-19-16)10-15-4-2-3-9-18-15/h2-9,11H,10H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1nc(cc(c1)Cc2ncccc2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.32
- 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 · 26729765