Structure of molecule 10903

Molecule card · MolClass #10903

662449

662449: 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
662449HSP90 PPI Inhibition · compound_name
MolClass ID
10903
InChIKey
RCAXOPGKGAPBCK-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N2CCN(CC2)CC(=O)Nc4nc3CCC(C)Cc3s4
Standard InChI
InChI=1S/C21H28N4O2S/c1-15-3-8-18-19(13-15)28-21(22-18)23-20(26)14-24-9-11-25(12-10-24)16-4-6-17(27-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,23,26)
Stored Murcko scaffold
n1c(sc2c1CCCC2)N[CH]CN3CCN(c4ccccc4)CC3

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
5
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
85.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.271
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 · 662449