Molecule card · MolClass #9772
6604970
6604970: 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
- 6604970HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9772
- InChIKey
- NPLQYKDPCQNIGL-WFNJCBKOSA-N
- Canonical SMILES
- CC(C)CC(CC(=O)NC(CCC(O)=O)CC(O)=O)NC(=O)C3CCCCC3(NC(=O)CC(NC(=O)CC(Cc1ccccc1)NC(=O)C2CNCCC2(N))C(C)C)
- Standard InChI
- InChI=1S/C42H67N7O9/c1-25(2)18-29(20-36(50)45-28(22-40(55)56)14-15-39(53)54)46-41(57)31-12-8-9-13-34(31)48-38(52)23-35(26(3)4)49-37(51)21-30(19-27-10-6-5-7-11-27)47-42(58)32-24-44-17-16-33(32)43/h5-7,10-11,25-26,28-35,44H,8-9,12-24,43H2,1-4H3,(H,45,50)(H,46,57)(H,47,58)(H,48,52)(H,49,51)(H,53,54)(H,55,56)/t28-,29-,30-,31+,32+,33+,34+,35+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC(N[CH]C2CNCCC2)C[CH]NCC[CH]NC3CCCCC3
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
- 16
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 28
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 258.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 814.025 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.77
- 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 · 6604970