Structure of molecule 48569

Molecule card · MolClass #48569

24784901

24784901: 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
24784901Mitochondrial Fusion · compound_name
MolClass ID
48569
InChIKey
PADKTOJURGLXMK-UHFFFAOYSA-N
Canonical SMILES
O=C(CCC1CCCN(C1)C(=O)Cn2cnnn2)NCc3ccccc3(F)
Standard InChI
InChI=1S/C18H23FN6O2/c19-16-6-2-1-5-15(16)10-20-17(26)8-7-14-4-3-9-24(11-14)18(27)12-25-13-21-22-23-25/h1-2,5-6,13-14H,3-4,7-12H2,(H,20,26)
Stored Murcko scaffold
n1ncn(n1)C[CH]N2CCCC(C2)CC[CH]NCc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
93.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
374.413 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.821
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 · 24784901