Structure of molecule 43186

Molecule card · MolClass #43186

842933

842933: 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
842933Mitochondrial Fusion · compound_name
MolClass ID
43186
InChIKey
MEDUPVJOGBBPRC-UHFFFAOYSA-N
Canonical SMILES
O=C(CN1CCC(CC1)n3nnc2cc(ccc23)C(F)(F)F)N5CCc4ccccc45
Standard InChI
InChI=1S/C22H22F3N5O/c23-22(24,25)16-5-6-20-18(13-16)26-27-30(20)17-8-10-28(11-9-17)14-21(31)29-12-7-15-3-1-2-4-19(15)29/h1-6,13,17H,7-12,14H2
Stored Murcko scaffold
n1nn(c2ccccc12)C3CCN(C[CH]N4c5ccccc5CC4)CC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
54.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.051
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 · 842933