Structure of molecule 10652

Molecule card · MolClass #10652

870240

870240: 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
870240HSP90 PPI Inhibition · compound_name
MolClass ID
10652
InChIKey
XPFCNMQJNPXHKD-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)c3c1CCCCc1sc3(NC(=O)c2cccs2)
Standard InChI
InChI=1S/C17H19NO3S2/c1-10(2)21-17(20)14-11-6-3-4-7-12(11)23-16(14)18-15(19)13-8-5-9-22-13/h5,8-10H,3-4,6-7H2,1-2H3,(H,18,19)
Stored Murcko scaffold
s1cccc1[CH]Nc2sc3c(c2)CCCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
111.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.47 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.255
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 · 870240