Molecule card · MolClass #44690

4243478

4243478: 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: 4243478Mitochondrial Fusion · compound_name
MolClass ID: 44690
InChIKey: UKYGXHRACYGTES-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSc1nc2c3ccccc3(nc2(c(O)n1(C)))
Standard InChI: InChI=1S/C15H15N3O3S/c1-3-21-11(19)8-22-15-17-12-9-6-4-5-7-10(9)16-13(12)14(20)18(15)2/h4-7,20H,3,8H2,1-2H3
Stored Murcko scaffold: n1c[nH]cc-2nc3ccccc3c12

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.

17410742#25790
24783591#26474
22402581#26478
863640#26622
864259#26716
14741034#27257
24817495#37201
24779673#37455
22400540#37600
864882#37603
14742507#37857
860605#38367
4244915#39436
24815288#39933
7971535#40876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.87; 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 · 4243478