Structure of molecule 43164

Molecule card · MolClass #43164

4247242

4247242: 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
4247242Mitochondrial Fusion · compound_name
MolClass ID
43164
InChIKey
HHGXUQKXBNYAIB-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)C3CCc4onc(C(=O)Nc2cnn(Cc1ccc(F)cc1)c2)c4(C3)
Standard InChI
InChI=1S/C22H25FN4O2/c1-22(2,3)15-6-9-19-18(10-15)20(26-29-19)21(28)25-17-11-24-27(13-17)12-14-4-7-16(23)8-5-14/h4-5,7-8,11,13,15H,6,9-10,12H2,1-3H3,(H,25,28)
Stored Murcko scaffold
n1oc2c(c1[CH]Nc3cnn(c3)Cc4ccccc4)CCCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
72.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.665
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 4247242