Molecule card · MolClass #9770
6604968
6604968: 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
- 6604968HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9770
- InChIKey
- PQJWJWXHJZEWRL-OCGXDOAZSA-N
- Canonical SMILES
- CC(C)CC(CC(=O)NC(CCC(O)=O)CC(O)=O)NC(=O)C3CNCCC3(NC(=O)CC(NC(=O)CC(Cc1ccccc1)NC(=O)C2CNCCC2(N))C(C)C)
- Standard InChI
- InChI=1S/C41H66N8O9/c1-24(2)16-28(18-35(50)45-27(20-39(55)56)10-11-38(53)54)46-41(58)31-23-44-15-13-33(31)48-37(52)21-34(25(3)4)49-36(51)19-29(17-26-8-6-5-7-9-26)47-40(57)30-22-43-14-12-32(30)42/h5-9,24-25,27-34,43-44H,10-23,42H2,1-4H3,(H,45,50)(H,46,58)(H,47,57)(H,48,52)(H,49,51)(H,53,54)(H,55,56)/t27-,28-,29-,30+,31+,32+,33+,34+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC(N[CH]C2CNCCC2)C[CH]NCC[CH]NC3CCNCC3
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
- 17
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 10
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 28
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 270.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 815.013 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.528
- 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 · 6604968