Structure of molecule 9881

Molecule card · MolClass #9881

5389070

5389070: 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
5389070HSP90 PPI Inhibition · compound_name
MolClass ID
9881
InChIKey
YBJMNLJKEMVPAC-QBFSEMIESA-N
Canonical SMILES
N#[N+]C=C([O-])CC(c1ccccc1)N2C(=O)c3ccccc3(C2(=O))
Standard InChI
InChI=1S/C18H13N3O3/c19-20-11-13(22)10-16(12-6-2-1-3-7-12)21-17(23)14-8-4-5-9-15(14)18(21)24/h1-9,11,16H,10H2/b13-11-
Stored Murcko scaffold
c1ccc(cc1)Cn2cc3ccccc3c2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
88.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.315 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.576
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 · 5389070