Structure of molecule 46289

Molecule card · MolClass #46289

14729919

14729919: 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
14729919Mitochondrial Fusion · compound_name
MolClass ID
46289
InChIKey
QNYBFIZQNLPGEE-UHFFFAOYSA-N
Canonical SMILES
Cc1ccnc(n1)Sc2ncccc2[N+](=O)[O-]
Standard InChI
InChI=1S/C10H8N4O2S/c1-7-4-6-12-10(13-7)17-9-8(14(15)16)3-2-5-11-9/h2-6H,1H3
Stored Murcko scaffold
n1cccnc1Sc2ncccc2

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
107.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.263 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.057
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14729919