Molecule card · MolClass #9933
5293405
5293405: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5293405HSP90 PPI Inhibition · compound_name4248673Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9933
- InChIKey
- WYFBVYZBLOGOFH-KPKJPENVSA-N
- Canonical SMILES
- CN(C)c1nc(N)nc(n1)C(C#N)=CC3CC2C=CC3(C2)
- Standard InChI
- InChI=1S/C15H18N6/c1-21(2)15-19-13(18-14(17)20-15)12(8-16)7-11-6-9-3-4-10(11)5-9/h3-4,7,9-11H,5-6H2,1-2H3,(H2,17,18,19,20)/b12-7+
- Stored Murcko scaffold
- n1cnc(nc1)C=CC2CC3C=CC2C3
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
- 6
- 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
- 91.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.434
- 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.
HSP90 PPI Inhibition
Dataset #9 · 5293405
Antifungal Pump Inhibitors
Dataset #18 · 4248673