Molecule card · MolClass #9781

6604742

6604742: 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: 6604742HSP90 PPI Inhibition · compound_name
MolClass ID: 9781
InChIKey: XHGLVMDBZZZXDP-LLVKDONJSA-N
Canonical SMILES: CC2(NCCc1cc(O)c(O)cc12)(C(O)=O)
Standard InChI: InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CNCC2

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.

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24827139#27878
3712125#29755
24804424#30019
22411850#35806
850378#37508
842954#38761
864779#42309
Br.CC1NCCc2cc(O)c(O)cc12#155309

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.226 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.49; 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 · 6604742