Molecule card · MolClass #44498

4245358

4245358: 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: 4245358Mitochondrial Fusion · compound_name
MolClass ID: 44498
InChIKey: DJTQMRXQQPLVCR-UHFFFAOYSA-N
Canonical SMILES: [O-][n+]3c1CCCCc1[n+]([O-])c2cc(F)c(F)cc23
Standard InChI: InChI=1S/C12H10F2N2O2/c13-7-5-11-12(6-8(7)14)16(18)10-4-2-1-3-9(10)15(11)17/h5-6H,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
4243581#36986
859355#42266

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: 252.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.21; 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 · 4245358