Molecule card · MolClass #37327

14737072

14737072: 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: 14737072Mitochondrial Fusion · compound_name
MolClass ID: 37327
InChIKey: PEKWLLJAECDNDK-UHFFFAOYSA-N
Canonical SMILES: O=C3Nc1cc(c(cc1N(O)N3(c2cc(cc(c2)Cl)Cl))Cl)Cl
Standard InChI: InChI=1S/C13H7Cl4N3O2/c14-6-1-7(15)3-8(2-6)19-13(21)18-11-4-9(16)10(17)5-12(11)20(19)22/h1-5,22H,(H,18,21)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]Nc3ccccc3N2

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.

24822691#36580
24821151#36716
17510759#36735
24811962#36880
24780794#37234
14732503#37491
24788846#37505
17511220#37550
14737073#37687
17510264#38949
24787044#39461

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.026 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.928; 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 · 14737072