Structure of molecule 39164

Molecule card · MolClass #39164

24812898

24812898: 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
24812898Mitochondrial Fusion · compound_name
MolClass ID
39164
InChIKey
YYLVPMMZDJCUIW-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C(=O)N3C=4CCCCC=4(C(=O)NC23(CCCCC2))
Standard InChI
InChI=1S/C21H26N2O2/c1-15-9-11-16(12-10-15)20(25)23-18-8-4-3-7-17(18)19(24)22-21(23)13-5-2-6-14-21/h9-12H,2-8,13-14H2,1H3,(H,22,24)
Stored Murcko scaffold
c1ccc(cc1)[CH]N2C3=C([CH]NC24CCCCC4)CCCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.444 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.593
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 · 24812898