Molecule card · MolClass #36556

4261861

4261861: 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: 4261861Mitochondrial Fusion · compound_name
MolClass ID: 36556
InChIKey: PLAYSRYCRLUCFT-UHFFFAOYSA-N
Canonical SMILES: CC1CC(n2nc(cc2(N1))C(=O)O)C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)
Stored Murcko scaffold: n1ccc2NCCCn12

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.

4259271#30132
14739012#36084
14720641#39562
24801922#39896

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 67.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.198 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.553; 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 · 4261861