Molecule card · MolClass #50969

17411504

17411504: 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: 17411504Mitochondrial Fusion · compound_name
MolClass ID: 50969
InChIKey: OXKPSTZIEWTELD-UHFFFAOYSA-N
Canonical SMILES: CN6CC(c1ccccc1Cl)C3(COc2ccccc2C3(=O))C56(C(=O)Nc4ccccc45)
Standard InChI: InChI=1S/C26H21ClN2O3/c1-29-14-19(16-8-2-5-11-20(16)27)25(15-32-22-13-7-3-9-17(22)23(25)30)26(29)18-10-4-6-12-21(18)28-24(26)31/h2-13,19H,14-15H2,1H3,(H,28,31)
Stored Murcko scaffold: O1c2ccccc2[CH]C3(C1)C(c4ccccc4)CNC53[CH]Nc6ccccc65

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.

17411269#27725
17411503#50977

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.91 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.467; 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 · 17411504