Molecule card · MolClass #47169

848894

848894: 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: 848894Mitochondrial Fusion · compound_name
MolClass ID: 47169
InChIKey: XQVZHTALNJRQSB-UHFFFAOYSA-N
Canonical SMILES: C=CCN(CC(=O)NCc1ccc(cc1)OC)C(=O)c2csnn2
Standard InChI: InChI=1S/C16H18N4O3S/c1-3-8-20(16(22)14-11-24-19-18-14)10-15(21)17-9-12-4-6-13(23-2)7-5-12/h3-7,11H,1,8-10H2,2H3,(H,17,21)
Stored Murcko scaffold: n1nc([CH][N]C[CH]NCc2ccccc2)cs1

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.

14721797#45439
842889#48799

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.694; 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 · 848894