Structure of molecule 9765

Molecule card · MolClass #9765

6605043

6605043: 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
6605043HSP90 PPI Inhibition · compound_name
MolClass ID
9765
InChIKey
XPBAGMPUGIPPFG-KKLOAUKMSA-N
Canonical SMILES
NCCCC(CC(=O)NC2CCCCC2(C(=O)NC(CC(=O)NC(CCC(O)=O)CC(O)=O)Cc1ccccc1))NC(=O)CC(CO)NC(=O)C3CCCCC3(N)
Standard InChI
InChI=1S/C40H63N7O10/c41-18-8-11-26(43-35(50)22-29(24-48)46-39(56)30-12-4-6-14-32(30)42)20-36(51)47-33-15-7-5-13-31(33)40(57)45-28(19-25-9-2-1-3-10-25)21-34(49)44-27(23-38(54)55)16-17-37(52)53/h1-3,9-10,26-33,48H,4-8,11-24,41-42H2,(H,43,50)(H,44,49)(H,45,57)(H,46,56)(H,47,51)(H,52,53)(H,54,55)/t26-,27-,28-,29+,30+,31+,32+,33+/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CCN[CH]C2CCCCC2N[CH]CCN[CH]CCN[CH]C3CCCCC3

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
29
CDK 2.12 · 2026-08-19
Topological polar surface area
292.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
801.971 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.307
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 · 6605043