Molecule card · MolClass #51390

14745453

14745453: 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: 14745453Mitochondrial Fusion · compound_name
MolClass ID: 51390
InChIKey: JLTIGXCDZJXQTH-UHFFFAOYSA-N
Canonical SMILES: COc2cc4c(cc2(NC(Nc1cccc(c1)C(F)(F)F)=S))oc3ccccc34
Standard InChI: InChI=1S/C21H15F3N2O2S/c1-27-19-10-15-14-7-2-3-8-17(14)28-18(15)11-16(19)26-20(29)25-13-6-4-5-12(9-13)21(22,23)24/h2-11H,1H3,(H2,25,26,29)
Stored Murcko scaffold: o1c2ccccc2c3ccc(cc13)N[CH]Nc4ccccc4

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.

17415267#50873
17387251#51245

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.496; 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 · 14745453