Structure of molecule 10606

Molecule card · MolClass #10606

942721

942721: 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
942721HSP90 PPI Inhibition · compound_name
MolClass ID
10606
InChIKey
OEKWJJXJTHOKSF-UHFFFAOYSA-N
Canonical SMILES
COc3ccccc3(Nc2nc(N)nc(CN(C)C1CCCCC1)n2)
Standard InChI
InChI=1S/C18H26N6O/c1-24(13-8-4-3-5-9-13)12-16-21-17(19)23-18(22-16)20-14-10-6-7-11-15(14)25-2/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H3,19,20,21,22,23)
Stored Murcko scaffold
n1cnc(nc1Nc2ccccc2)CNC3CCCCC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
89.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.333
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 · 942721