Structure of molecule 49627

Molecule card · MolClass #49627

24788763

24788763: 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
24788763Mitochondrial Fusion · compound_name
MolClass ID
49627
InChIKey
JHZZVCZBCQUKPK-UHFFFAOYSA-N
Canonical SMILES
COc3nc(NC1CCCCC1)nc(Nc2ccc(cc2)[N+](=O)[O-])n3
Standard InChI
InChI=1S/C16H20N6O3/c1-25-16-20-14(17-11-5-3-2-4-6-11)19-15(21-16)18-12-7-9-13(10-8-12)22(23)24/h7-11H,2-6H2,1H3,(H2,17,18,19,20,21)
Stored Murcko scaffold
n1cnc(nc1Nc2ccccc2)NC3CCCCC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
115.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.369 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.576
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 · 24788763