Molecule card · MolClass #38481

17402897

17402897: 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: 17402897Mitochondrial Fusion · compound_name
MolClass ID: 38481
InChIKey: FPSQOSUDABANES-UHFFFAOYSA-N
Canonical SMILES: CN3OC(COC(=O)c1ccc(cc1Cl)Cl)CC3(c2ccccc2)
Standard InChI: InChI=1S/C18H17Cl2NO3/c1-21-17(12-5-3-2-4-6-12)10-14(24-21)11-23-18(22)15-8-7-13(19)9-16(15)20/h2-9,14,17H,10-11H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)CC2ONC(c3ccccc3)C2

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.

17409608#39457
17409745#40448
17410299#41494

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.76; 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 · 17402897