Molecule card · MolClass #9801
6604039
6604039: 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
- 6604039HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9801
- InChIKey
- KPZQRBACZSLMPH-PMERELPUSA-N
- Canonical SMILES
- Cc1c(C)c2OC(C)(CCc2(c(C)c1(O)))CN3CCN(CC3)c4cc(nc(n4)N5CCCC5)N6CCCC6
- Standard InChI
- InChI=1S/C30H44N6O2/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36/h19,37H,5-18,20H2,1-4H3/t30-/m0/s1
- Stored Murcko scaffold
- n1c(nc(cc1N2CCN(CC2)CC3Oc4ccccc4CC3)N5CCCC5)N6CCCC6
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 520.71 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.212
- 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 · 6604039