Structure of molecule 9938

Molecule card · MolClass #9938

4885829

4885829: 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
4885829HSP90 PPI Inhibition · compound_name
MolClass ID
9938
InChIKey
VARFPAFYNBDAST-UHFFFAOYSA-N
Canonical SMILES
COC(=O)Cn4c(CN1CCN(CC1)c2ccc(F)cc2)nc3c4(C(=O)N(C)C(=O)N3(C))
Standard InChI
InChI=1S/C21H25FN6O4/c1-24-19-18(20(30)25(2)21(24)31)28(13-17(29)32-3)16(23-19)12-26-8-10-27(11-9-26)15-6-4-14(22)5-7-15/h4-7H,8-13H2,1-3H3
Stored Murcko scaffold
n1cnc2nc([nH]c2c1)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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
91.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.403
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 · 4885829