Molecule card · MolClass #37910

17409222

17409222: 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: 17409222Mitochondrial Fusion · compound_name
MolClass ID: 37910
InChIKey: ATEPBONYFNJIMA-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n2nc3c(nnc(C)c3(c2(C)))S
Standard InChI: InChI=1S/C14H14N4OS/c1-8-12-9(2)18(17-13(12)14(20)16-15-8)10-5-4-6-11(7-10)19-3/h4-7H,1-3H3,(H,16,20)
Stored Murcko scaffold: n1ncc2cn(nc2c1)-c3ccccc3

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.

22412087#28538
22412399#33150
22412368#37248
17387961#37360
17407045#37549
22412489#37638
22412369#40140

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.682; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17409222