Molecule card · MolClass #40448

17409745

17409745: 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: 17409745Mitochondrial Fusion · compound_name
MolClass ID: 40448
InChIKey: VJLOTXUYQQSAOA-UHFFFAOYSA-N
Canonical SMILES: CN3OC(COC(=O)c1ccc(cc1)Cl)CC3(c2ccccc2)
Standard InChI: InChI=1S/C18H18ClNO3/c1-20-17(13-5-3-2-4-6-13)11-16(23-20)12-22-18(21)14-7-9-15(19)10-8-14/h2-10,16-17H,11-12H2,1H3
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.

17402897#38481
17409608#39457
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: 331.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.138; 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 · 17409745