Structure of molecule 10243

Molecule card · MolClass #10243

2998954

2998954: 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
2998954HSP90 PPI Inhibition · compound_name
MolClass ID
10243
InChIKey
XJQCHMWUHJXDOM-HNENSFHCSA-N
Canonical SMILES
CCN=C2N(N=C1CCCC1)C(=CS2)c3ccc4OCC(=O)Nc4(c3)
Standard InChI
InChI=1S/C18H20N4O2S/c1-2-19-18-22(21-13-5-3-4-6-13)15(11-25-18)12-7-8-16-14(9-12)20-17(23)10-24-16/h7-9,11H,2-6,10H2,1H3,(H,20,23)/b19-18-
Stored Murcko scaffold
N(=C1CCCC1)N2[CH]SC=C2c3ccc4OC[CH]Nc4c3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
91.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.444 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.614
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 · 2998954