Structure of molecule 43027

Molecule card · MolClass #43027

24800235

24800235: 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
24800235Mitochondrial Fusion · compound_name
MolClass ID
43027
InChIKey
PENUBTJXVUCTJO-UHFFFAOYSA-N
Canonical SMILES
CC(C)(O)C#Cc1ccc(cc1)CN3CCN(C2CCCC2)C(CCO)C3
Standard InChI
InChI=1S/C23H34N2O2/c1-23(2,27)13-11-19-7-9-20(10-8-19)17-24-14-15-25(21-5-3-4-6-21)22(18-24)12-16-26/h7-10,21-22,26-27H,3-6,12,14-18H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)CN2CCN(CC2)C3CCCC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
46.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.529 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.846
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 · 24800235