Structure of molecule 50534

Molecule card · MolClass #50534

17510066

17510066: 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
17510066Mitochondrial Fusion · compound_name
MolClass ID
50534
InChIKey
HIRFJJHUBGHUDC-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(CC1)c2cc(c(F)cc2[N+](=O)[O-])N3CCc4ccccc4(C3)
Standard InChI
InChI=1S/C20H23FN4O2/c1-22-8-10-23(11-9-22)19-13-18(17(21)12-20(19)25(26)27)24-7-6-15-4-2-3-5-16(15)14-24/h2-5,12-13H,6-11,14H2,1H3
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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
52.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.932
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 · 17510066