Structure of molecule 36863

Molecule card · MolClass #36863

17510044

17510044: 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
17510044Mitochondrial Fusion · compound_name
MolClass ID
36863
InChIKey
GGZQJDLVPIUGGO-UHFFFAOYSA-N
Canonical SMILES
CC(C)C2=NN1C(O)=CC(=O)N=C1S2
Standard InChI
InChI=1S/C8H9N3O2S/c1-4(2)7-10-11-6(13)3-5(12)9-8(11)14-7/h3-4,13H,1-2H3
Stored Murcko scaffold
N=1[CH]C=CN2N=CSC12

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
90.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
211.242 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.319
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.

  • Mitochondrial Fusion

    Dataset #19 · 17510044