Molecule card · MolClass #45498

14718826

14718826: 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: 14718826Mitochondrial Fusion · compound_name
MolClass ID: 45498
InChIKey: XUSFWJBFOMTDRA-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(N)c3c(n1)c2c(cc(nc2s3)C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C11H5F6N5S/c12-10(13,14)2-1-3(11(15,16)17)20-8-4(2)5-6(23-8)7(18)22-9(19)21-5/h1H,(H4,18,19,21,22)
Stored Murcko scaffold: n1cnc2c(sc3ncccc32)c1

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.

1985907#14774
22404365#25977
856610#28602
858906#38177
17409797#42399

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.529; 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 · 14718826