Molecule card · MolClass #40806

17503830

17503830: 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: 17503830Mitochondrial Fusion · compound_name
MolClass ID: 40806
InChIKey: ULFCFIQMVBSMFC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2nc(O)c(CC=C(Cl)Cl)c(C)c2(c1)
Standard InChI: InChI=1S/C14H13Cl2NO/c1-8-3-5-12-11(7-8)9(2)10(14(18)17-12)4-6-13(15)16/h3,5-7H,4H2,1-2H3,(H,17,18)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.166 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.074; 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 · 17503830