Molecule card · MolClass #52056

4261632

4261632: 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: 4261632Mitochondrial Fusion · compound_name
MolClass ID: 52056
InChIKey: WETGAAGHIZGJRO-UHFFFAOYSA-N
Canonical SMILES: CN(C)S(=O)(=O)c1cccc(c1)C(=O)NCC2CCCO2
Standard InChI: InChI=1S/C14H20N2O4S/c1-16(2)21(18,19)13-7-3-5-11(9-13)14(17)15-10-12-6-4-8-20-12/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,15,17)
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.

4256386#52104
[O-][N+](=O)c1ccc(cc1C)C(=O)NCC1CCCO1#152634

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 84.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.868; 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 · 4261632