Structure of molecule 49059

Molecule card · MolClass #49059

24827149

24827149: 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
24827149Mitochondrial Fusion · compound_name
MolClass ID
49059
InChIKey
XRZJXNXQFMTRMD-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1nc(cs1)c2ccccn2)c3cc(ccc3[N+](=O)[O-])Cl
Standard InChI
InChI=1S/C15H9ClN4O3S/c16-9-4-5-13(20(22)23)10(7-9)14(21)19-15-18-12(8-24-15)11-3-1-2-6-17-11/h1-8H,(H,18,19,21)
Stored Murcko scaffold
n1ccccc1-c2nc(sc2)N[CH]c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
126.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.777 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.18
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 · 24827149