Molecule card · MolClass #40681

17402552

17402552: 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: 17402552Mitochondrial Fusion · compound_name
MolClass ID: 40681
InChIKey: FUILHHRFFGNVHD-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c2nc1ccccc1n3c(nnc23)c4ccc(cc4Cl)Cl
Standard InChI: InChI=1S/C16H7Cl2F3N4/c17-8-5-6-9(10(18)7-8)14-23-24-15-13(16(19,20)21)22-11-3-1-2-4-12(11)25(14)15/h1-7H
Stored Murcko scaffold: n1nc(-c2ccccc2)n3c1cnc4ccccc43

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.

1909566#16188
17386358#29387
17402781#38095
17402538#39799

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.155 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.175; 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 · 17402552