Structure of molecule 9985

Molecule card · MolClass #9985

3244698

3244698: 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
3244698HSP90 PPI Inhibition · compound_name
MolClass ID
9985
InChIKey
BCZCGNDYTGJWHA-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N2CCN(CC2)C(=O)C6=CN(C3CCCC3)C(=O)c5c6(c4ccccc4n5(C))
Standard InChI
InChI=1S/C29H32N4O3/c1-30-25-10-6-5-9-23(25)26-24(19-33(29(35)27(26)30)21-7-3-4-8-21)28(34)32-17-15-31(16-18-32)20-11-13-22(36-2)14-12-20/h5-6,9-14,19,21H,3-4,7-8,15-18H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)N2CCN([CH]C3=CN([CH]c4[nH]c5ccccc5c34)C6CCCC6)CC2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
58.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
484.59 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.965
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 · 3244698