Molecule card · MolClass #39799

17402538

17402538: 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: 17402538Mitochondrial Fusion · compound_name
MolClass ID: 39799
InChIKey: PDEQZKMFUXKNAX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3nnc4c(nc2ccccc2n34)C(F)(F)F
Standard InChI: InChI=1S/C17H11F3N4/c1-10-6-8-11(9-7-10)15-22-23-16-14(17(18,19)20)21-12-4-2-3-5-13(12)24(15)16/h2-9H,1H3
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
17402552#40681

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: 328.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.368; 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 · 17402538