Molecule card · MolClass #52104

4256386

4256386: 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: 4256386Mitochondrial Fusion · compound_name
MolClass ID: 52104
InChIKey: KIPZBFYFBKGCRJ-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(C(=O)NCC1CCCO1))SC
Standard InChI: InChI=1S/C14H19NO3S/c1-17-13-8-11(19-2)5-6-12(13)14(16)15-9-10-4-3-7-18-10/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,15,16)
Stored Murcko scaffold: O1CCCC1CN[CH]c2ccccc2

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.

4261632#52056
[O-][N+](=O)c1ccc(cc1C)C(=O)NCC1CCCO1#152634

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: 72.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.437; 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 · 4256386