Molecule card · MolClass #37360

17387961

17387961: 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: 17387961Mitochondrial Fusion · compound_name
MolClass ID: 37360
InChIKey: KAXSFFGYJLIBNI-UHFFFAOYSA-N
Canonical SMILES: CCOc1nnc(C)c2c(C)n(nc12)c3cccc(c3)OC
Standard InChI: InChI=1S/C16H18N4O2/c1-5-22-16-15-14(10(2)17-18-16)11(3)20(19-15)12-7-6-8-13(9-12)21-4/h6-9H,5H2,1-4H3
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
17407045#37549
22412489#37638
17409222#37910
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.281; 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 · 17387961