Molecule card · MolClass #9787

6603936

6603936: 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: 6603936HSP90 PPI Inhibition · compound_name
MolClass ID: 9787
InChIKey: PSUVBIPJXIDKSU-MGHRQDBOSA-N
Canonical SMILES: CC(C)C3C(=O)C(=C(N)O)C(=O)C4(O)(C(=O)C=1C(Cc2c(ccc(O)c2(C=1(O)))N(C)C)CC34)
Standard InChI: InChI=1S/C24H28N2O7/c1-9(2)15-12-8-10-7-11-13(26(3)4)5-6-14(27)17(11)20(29)16(10)21(30)24(12,33)22(31)18(19(15)28)23(25)32/h5-6,9-10,12,15,27,29,32-33H,7-8,25H2,1-4H3/b23-18-/t10-,12-,15+,24+/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)C=C3[CH]C4[CH][CH][CH]CC4CC3C2

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.

24867497#9423
24867500#9459
24867511#9487
103630534#25176
103567082#25213

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.552; 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 · 6603936