Molecule card · MolClass #51243

17388359

17388359: 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: 17388359Mitochondrial Fusion · compound_name
MolClass ID: 51243
InChIKey: IYANXZHYUMRWIC-UHFFFAOYSA-N
Canonical SMILES: CCOC2(OCC)(C(c1ccc(cc1)Cl)C(C#N)(C#N)C2(OCC)(OCC))
Standard InChI: InChI=1S/C20H25ClN2O4/c1-5-24-19(25-6-2)17(15-9-11-16(21)12-10-15)18(13-22,14-23)20(19,26-7-3)27-8-4/h9-12,17H,5-8H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2CCC2

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.

103498411#25253
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl#156072

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.839; 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 · 17388359