Structure of molecule 10713

Molecule card · MolClass #10713

757187

757187: 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
757187HSP90 PPI Inhibition · compound_name
4249963Mitochondrial Fusion · compound_name
MolClass ID
10713
InChIKey
VNYCGSCCPASPPO-UHFFFAOYSA-N
Canonical SMILES
CC(=O)n1nc(nc1(N))c2ccco2
Standard InChI
InChI=1S/C8H8N4O2/c1-5(13)12-8(9)10-7(11-12)6-3-2-4-14-6/h2-4H,1H3,(H2,9,10,11)
Stored Murcko scaffold
[N]1N=C(N=C1)c2occc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
86.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
192.175 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.57
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 · 757187

  • Mitochondrial Fusion

    Dataset #19 · 4249963