Molecule card · MolClass #40369

17387667

17387667: 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: 17387667Mitochondrial Fusion · compound_name
MolClass ID: 40369
InChIKey: VSOVJDMDOBUTKW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=NNC4(c1ccc(cc1)Cl)(C(=O)N(c2cc(C)cc(C)c2)C(=O)C34)
Standard InChI: InChI=1S/C22H20ClN3O4/c1-4-30-20(28)18-17-19(27)26(16-10-12(2)9-13(3)11-16)21(29)22(17,25-24-18)14-5-7-15(23)8-6-14/h5-11,17,25H,4H2,1-3H3
Stored Murcko scaffold: N1=CC2[CH]N([CH]C2(N1)c3ccccc3)c4ccccc4

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.

22400756#40285
17505281#40966
22402631#41009
24783632#41820

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.866 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.836; 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 · 17387667