Molecule card · MolClass #38940

851516

851516: 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: 851516Mitochondrial Fusion · compound_name
MolClass ID: 38940
InChIKey: KBEHVMDMXUFSTF-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c1cccc(c1)c3nnc2ccc(cn23)C(F)(F)F
Standard InChI: InChI=1S/C14H7F6N3/c15-13(16,17)9-3-1-2-8(6-9)12-22-21-11-5-4-10(7-23(11)12)14(18,19)20/h1-7H
Stored Murcko scaffold: n1nc(-c2ccccc2)n3ccccc13

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.

1934456#15710
49679716#26831
17401389#27991
49669734#29413
14734254#36751
4265212#37195
24804863#37478

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.216 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.575; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 851516