Molecule card · MolClass #28923
26731878
26731878: 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
- 26731878Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28923
- InChIKey
- GIYJWNPAJFHPEI-UHFFFAOYSA-N
- Canonical SMILES
- OCCCNc1nccc(n1)c2cc(ncn2)Nc3cccc(c3)Cl
- Standard InChI
- InChI=1S/C17H17ClN6O/c18-12-3-1-4-13(9-12)23-16-10-15(21-11-22-16)14-5-7-20-17(24-14)19-6-2-8-25/h1,3-5,7,9-11,25H,2,6,8H2,(H,19,20,24)(H,21,22,23)
- Stored Murcko scaffold
- n1cnc(cc1)-c2ncnc(c2)Nc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.568
- 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 · 26731878