Molecule card · MolClass #47017

17503736

17503736: 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: 17503736Mitochondrial Fusion · compound_name
MolClass ID: 47017
InChIKey: FYFOQYSCXOKLBW-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)CC(c1ccccc1)C2(C(=O)c3ccccc3(C2(=O)))Cl
Standard InChI: InChI=1S/C20H17ClO3/c1-2-14(22)12-17(13-8-4-3-5-9-13)20(21)18(23)15-10-6-7-11-16(15)19(20)24/h3-11,17H,2,12H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]c3ccccc3[CH]2

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.

S 11423#63058
S 11269#81273

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.801 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.338; 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 · 17503736