Molecule card · MolClass #48281

16953966

16953966: 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: 16953966Mitochondrial Fusion · compound_name
MolClass ID: 48281
InChIKey: VJEADJBYTQEQER-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4cc(c1ccccc1)sc4(NC(=O)C(C)N3C(=O)NC(C)(c2ccc(cc2)Cl)C3(=O))
Standard InChI: InChI=1S/C26H24ClN3O5S/c1-4-35-23(32)19-14-20(16-8-6-5-7-9-16)36-22(19)28-21(31)15(2)30-24(33)26(3,29-25(30)34)17-10-12-18(27)13-11-17/h5-15H,4H2,1-3H3,(H,28,31)(H,29,34)
Stored Murcko scaffold: s1c(ccc1-c2ccccc2)N[CH]CN3[CH]NC([CH]3)c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.006 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.928; 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 · 16953966