Structure of molecule 49917

Molecule card · MolClass #49917

22412593

22412593: 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
22412593Mitochondrial Fusion · compound_name
MolClass ID
49917
InChIKey
VDSUOWSPZRTSKD-UHFFFAOYSA-N
Canonical SMILES
CC1CCN(CC1)c3nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n3)Cl
Standard InChI
InChI=1S/C15H17ClN6O2/c1-10-6-8-21(9-7-10)15-19-13(16)18-14(20-15)17-11-2-4-12(5-3-11)22(23)24/h2-5,10H,6-9H2,1H3,(H,17,18,19,20)
Stored Murcko scaffold
n1cnc(nc1Nc2ccccc2)N3CCCCC3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
97.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.788 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.871
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 · 22412593