Molecule card · MolClass #10997
653409
653409: 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
- 653409HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10997
- InChIKey
- FWSZKWIFPQBSHK-UHFFFAOYSA-N
- Canonical SMILES
- C1CCCN(CC1)C(c2ccccn2)c4nnnn4(C3CCCC3)
- Standard InChI
- InChI=1S/C18H26N6/c1-2-8-14-23(13-7-1)17(16-11-5-6-12-19-16)18-20-21-22-24(18)15-9-3-4-10-15/h5-6,11-12,15,17H,1-4,7-10,13-14H2
- Stored Murcko scaffold
- n1nc(n(n1)C2CCCC2)C(c3ncccc3)N4CCCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.864
- 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 · 653409