Molecule card · MolClass #10822
665847
665847: 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
- 665847HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10822
- InChIKey
- ZKQFIAVYHONUFC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(N1CCCCC1)n4ncc(c2ccccc2)c4(n3)
- Standard InChI
- InChI=1S/C18H20N4/c1-14-12-17(21-10-6-3-7-11-21)22-18(20-14)16(13-19-22)15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
- Stored Murcko scaffold
- n1ccc(n2ncc(-c3ccccc3)c12)N4CCCCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.633
- 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 · 665847