Molecule card · MolClass #9797

6603725

6603725: 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: 6603725HSP90 PPI Inhibition · compound_name
MolClass ID: 9797
InChIKey: RTYBGDQNUBLFSW-YOSAUDMPSA-N
Canonical SMILES: C=CCc2ccccc2(OCC(O)CNC1(C)(CCCC(C1)C(C)(C)NC(=O)CBr))
Standard InChI: InChI=1S/C24H37BrN2O3/c1-5-9-18-10-6-7-12-21(18)30-17-20(28)16-26-24(4)13-8-11-19(14-24)23(2,3)27-22(29)15-25/h5-7,10,12,19-20,26,28H,1,8-9,11,13-17H2,2-4H3,(H,27,29)/t19-,20-,24-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)CCCNC2CCCCC2

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.

LOPAC 00735#174
24867482#9504

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.821; 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 · 6603725