Structure of molecule 10192

Molecule card · MolClass #10192

3233252

3233252: 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
3233252HSP90 PPI Inhibition · compound_name
MolClass ID
10192
InChIKey
JWXNMZDAMLZWBS-UHFFFAOYSA-N
Canonical SMILES
CN(C)c2ncc3N=CC(=O)N(CCc1ccccc1)c3(n2)
Standard InChI
InChI=1S/C16H17N5O/c1-20(2)16-18-10-13-15(19-16)21(14(22)11-17-13)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
Stored Murcko scaffold
n1cnc2c(N=C[CH]N2CCc3ccccc3)c1

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
61.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.767
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 3233252