Molecule card · MolClass #40212

4249169

4249169: 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: 4249169Mitochondrial Fusion · compound_name
MolClass ID: 40212
InChIKey: WOUOBOOFPFORHG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)N1C=Nc2c3ccccc3(oc2(C1(=O)))
Standard InChI: InChI=1S/C15H14N2O4/c1-3-20-15(19)9(2)17-8-16-12-10-6-4-5-7-11(10)21-13(12)14(17)18/h4-9H,3H2,1-2H3
Stored Murcko scaffold: n1cnc2c(oc3ccccc32)c1

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.

1337014#14858
3118619#14977
2066806#15006
17408257#25808
3714217#26195
14741119#27590
26662000#28110
26726325#28143
864618#28675
17388245#38545
17408258#39274
863367#52323
CSCCC(Nc1ncnc2c1oc1ccccc12)C(O)=O#150998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 72.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.775; 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 · 4249169