Molecule card · MolClass #9771

6604960

6604960: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 6604960HSP90 PPI Inhibition · compound_name
MolClass ID: 9771
InChIKey: KEFJQSPWPDSJAX-JPUKUUEESA-N
Canonical SMILES: CC(C)C(CC(=O)NC2CCNCC2(C(=O)NC(Cc1ccccc1)CC(=O)NC(CCC(O)=O)CC(O)=O))NC(=O)CC(Cc3ccccc3)NC(=O)C4CNCCC4(N)
Standard InChI: InChI=1S/C44H64N8O9/c1-27(2)37(52-39(54)22-32(20-29-11-7-4-8-12-29)49-43(60)33-25-46-17-15-35(33)45)24-40(55)51-36-16-18-47-26-34(36)44(61)50-31(19-28-9-5-3-6-10-28)21-38(53)48-30(23-42(58)59)13-14-41(56)57/h3-12,27,30-37,46-47H,13-26,45H2,1-2H3,(H,48,53)(H,49,60)(H,50,61)(H,51,55)(H,52,54)(H,56,57)(H,58,59)/t30-,31-,32-,33+,34+,35+,36+,37+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN[CH]C2CNCCC2N[CH]CCN[CH]CC(N[CH]C3CNCCC3)Cc4ccccc4

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 849.029 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.538; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 6604960