Structure of molecule 52180

Molecule card · MolClass #52180

4244885

4244885: 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
4244885Mitochondrial Fusion · compound_name
MolClass ID
52180
InChIKey
MJVFMNZPYHFWRQ-UHFFFAOYSA-N
Canonical SMILES
O=C3c1ccccc1N(Cc2cccc(F)c2)C(=O)N3C4CCCC4
Standard InChI
InChI=1S/C20H19FN2O2/c21-15-7-5-6-14(12-15)13-22-18-11-4-3-10-17(18)19(24)23(20(22)25)16-8-1-2-9-16/h3-7,10-12,16H,1-2,8-9,13H2
Stored Murcko scaffold
c1ccc(cc1)CN2[CH]N([CH]c3ccccc32)C4CCCC4

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
4
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
40.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.895
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 · 4244885