Structure of molecule 48427

Molecule card · MolClass #48427

851934

851934: 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
851934Mitochondrial Fusion · compound_name
MolClass ID
48427
InChIKey
ZJWSRDZXAUTEDM-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)CCC1(CCC(=O)NC1)C(=O)O
Standard InChI
InChI=1S/C12H19NO5/c1-8(2)18-10(15)4-6-12(11(16)17)5-3-9(14)13-7-12/h8H,3-7H2,1-2H3,(H,13,14)(H,16,17)
Stored Murcko scaffold
[CH]1NCCCC1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
92.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
257.283 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.407
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 · 851934