Structure of molecule 50800

Molecule card · MolClass #50800

17432004

17432004: 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
17432004Mitochondrial Fusion · compound_name
MolClass ID
50800
InChIKey
MZQGFOWHHQGHQE-UHFFFAOYSA-N
Canonical SMILES
CCN1CCN(CC1)c2cc(c(F)cc2[N+](=O)[O-])N3CCc4ccccc4(C3)
Standard InChI
InChI=1S/C21H25FN4O2/c1-2-23-9-11-24(12-10-23)20-14-19(18(22)13-21(20)26(27)28)25-8-7-16-5-3-4-6-17(16)15-25/h3-6,13-14H,2,7-12,15H2,1H3
Stored Murcko scaffold
c1ccc2c(c1)CN(c3cccc(c3)N4CCNCC4)CC2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
52.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.448 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.355
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 · 17432004