Molecule card · MolClass #41337

861522

861522: 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: 861522Mitochondrial Fusion · compound_name
MolClass ID: 41337
InChIKey: ULMFONLDDAVFSI-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC2(C(=O)NC1=C2(C(=O)N(C)C(=O)N1(C)))C(F)(F)F
Standard InChI: InChI=1S/C11H11F3N4O4/c1-4(19)16-10(11(12,13)14)5-6(15-8(10)21)17(2)9(22)18(3)7(5)20/h1-3H3,(H,15,21)(H,16,19)
Stored Murcko scaffold: n1cnc2N[CH]Cc2c1

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.

4256391#34077
24792879#40483
862303#42942

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.225 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.22; 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 · 861522