Structure of molecule 10863

Molecule card · MolClass #10863

664350

664350: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
664350HSP90 PPI Inhibition · compound_name
863112Mitochondrial Fusion · compound_name
MolClass ID
10863
InChIKey
WFZYXDLGOZSFAX-UHFFFAOYSA-N
Canonical SMILES
CC(C)Cn2c3nc4ccccc4(nc3(nc2(c1cccs1)))
Standard InChI
InChI=1S/C17H16N4S/c1-11(2)10-21-16(14-8-5-9-22-14)20-15-17(21)19-13-7-4-3-6-12(13)18-15/h3-9,11H,10H2,1-2H3
Stored Murcko scaffold
n1c2nc([nH]c2nc3ccccc13)-c4sccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
71.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.402 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.11
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 · 664350

  • Mitochondrial Fusion

    Dataset #19 · 863112