Molecule card · MolClass #26923
7976879
7976879: 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
- 7976879Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26923
- InChIKey
- SOHUAWQEVZMBOG-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(Cc1ccccc1C(Nn2cnnc2)=N3)
- Standard InChI
- InChI=1S/C13H15N5/c1-13(2)7-10-5-3-4-6-11(10)12(16-13)17-18-8-14-15-9-18/h3-6,8-9H,7H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- n1ncn(c1)NC2=NCCc3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.063
- 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 · 7976879