Molecule card · MolClass #36986

4243581

4243581: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 4243581Mitochondrial Fusion · compound_name
MolClass ID: 36986
InChIKey: FQHHAAKSWFXMMM-UHFFFAOYSA-N
Canonical SMILES: [O-][n+]3c1CCCCc1[n+]([O-])c2cc(F)ccc23
Standard InChI: InChI=1S/C12H11FN2O2/c13-8-5-6-11-12(7-8)15(17)10-4-2-1-3-9(10)14(11)16/h5-7H,1-4H2
Stored Murcko scaffold: c1ccc2[nH+]c3c([nH+]c2c1)CCCC3

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.

14735944#27937
14741297#36941
859355#42266
4245358#44498

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.049; 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 · 4243581