Structure of molecule 47118

Molecule card · MolClass #47118

22414679

22414679: 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
22414679Mitochondrial Fusion · compound_name
MolClass ID
47118
InChIKey
JMEGYQFHOWRXCK-UHFFFAOYSA-N
Canonical SMILES
CCn2cc(CNC(=O)c1cc(c(C)c(c1)[N+](=O)[O-])[N+](=O)[O-])cn2
Standard InChI
InChI=1S/C14H15N5O5/c1-3-17-8-10(7-16-17)6-15-14(20)11-4-12(18(21)22)9(2)13(5-11)19(23)24/h4-5,7-8H,3,6H2,1-2H3,(H,15,20)
Stored Murcko scaffold
n1cc(c[nH]1)CN[CH]c2ccccc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
133.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.3 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.1
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 · 22414679