Structure of molecule 9898

Molecule card · MolClass #9898

5310864

5310864: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
5310864HSP90 PPI Inhibition · compound_name
7977083Mitochondrial Fusion · compound_name
MolClass ID
9898
InChIKey
AEGPEQPADQUZBA-GXDHUFHOSA-N
Canonical SMILES
CC(NC(=O)c1ccccc1)=C2C(=O)CC3C2C3(C)(C)
Standard InChI
InChI=1S/C17H19NO2/c1-10(18-16(20)11-7-5-4-6-8-11)14-13(19)9-12-15(14)17(12,2)3/h4-8,12,15H,9H2,1-3H3,(H,18,20)/b14-10+
Stored Murcko scaffold
c1ccc(cc1)[CH]NC=C2[CH]CC3CC23

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
3
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
46.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
269.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.385
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 · 5310864

  • Mitochondrial Fusion

    Dataset #19 · 7977083