Structure of molecule 10500

Molecule card · MolClass #10500

1528128

1528128: 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
1528128HSP90 PPI Inhibition · compound_name
MolClass ID
10500
InChIKey
MNXBUXSFHHLPQY-UHFFFAOYSA-N
Canonical SMILES
O=C(c1cccc(c1)S(=O)(=O)N2CCCC2)N3CCN(CC3)c4ccccc4(F)
Standard InChI
InChI=1S/C21H24FN3O3S/c22-19-8-1-2-9-20(19)23-12-14-24(15-13-23)21(26)17-6-5-7-18(16-17)29(27,28)25-10-3-4-11-25/h1-2,5-9,16H,3-4,10-15H2
Stored Murcko scaffold
S(c1cccc(c1)[CH]N2CCN(c3ccccc3)CC2)N4CCCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
69.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
417.499 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.255
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 · 1528128