Molecule card · MolClass #9769

6604641

6604641: 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: 6604641HSP90 PPI Inhibition · compound_name
MolClass ID: 9769
InChIKey: DGQLVPJVXFOQEV-XVFXKQQQSA-M
Canonical SMILES: Cc1c(C(=O)[O-])c(O)cc2C(=O)c3c(O)c(O)c(c(O)c3(C(=O)c12))C4OC(CO)C(O)C(O)C4(O)
Standard InChI: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20+,21+/m1/s1
Stored Murcko scaffold: O1CCCCC1c2ccc3cc4ccccc4cc3c2

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.

1260-17-9#3075
31297-82-2#6130
14749#11219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 245.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.584; 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 · 6604641