Molecule card · MolClass #45978

4254702

4254702: 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: 4254702Mitochondrial Fusion · compound_name
MolClass ID: 45978
InChIKey: LVFPWAYMXAWHBS-UHFFFAOYSA-N
Canonical SMILES: CCCOc2ccccc2(Nc1nnc(C)c(O)n1)
Standard InChI: InChI=1S/C13H16N4O2/c1-3-8-19-11-7-5-4-6-10(11)14-13-15-12(18)9(2)16-17-13/h4-7H,3,8H2,1-2H3,(H2,14,15,17,18)
Stored Murcko scaffold: n1nc(ncc1)Nc2ccccc2

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.

1420486#15117
24779515#27159
17408351#27885
24821763#30981
17386764#37961
24792697#43782
24791969#46488
4251741#48587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.172; 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 · 4254702