Structure of molecule 10891

Molecule card · MolClass #10891

663171

663171: 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
663171HSP90 PPI Inhibition · compound_name
MolClass ID
10891
InChIKey
IPMLNIPTCWCDFR-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c1cnc(nc1N2CC(C)OC(C)C2)n3nc(C)cc3(C)
Standard InChI
InChI=1S/C18H25N5O3/c1-6-25-17(24)15-8-19-18(23-12(3)7-11(2)21-23)20-16(15)22-9-13(4)26-14(5)10-22/h7-8,13-14H,6,9-10H2,1-5H3
Stored Murcko scaffold
n1ccc(nc1-n2nccc2)N3CCOCC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
82.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.951
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 · 663171