Molecule card · MolClass #50373

17514926

17514926: 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: 17514926Mitochondrial Fusion · compound_name
MolClass ID: 50373
InChIKey: SXWKTUITQAVEGZ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C(c3c(C)c(C)sc3(NC(=O)c2ccccc2))N4CCN(CCO)CC4
Standard InChI: InChI=1S/C28H35N3O3S/c1-4-34-24-12-10-22(11-13-24)26(31-16-14-30(15-17-31)18-19-32)25-20(2)21(3)35-28(25)29-27(33)23-8-6-5-7-9-23/h5-13,26,32H,4,14-19H2,1-3H3,(H,29,33)
Stored Murcko scaffold: s1ccc(c1N[CH]c2ccccc2)C(c3ccccc3)N4CCNCC4

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.

22407677#50034
17514882#50364

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.007; 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 · 17514926