Molecule card · MolClass #41009

22402631

22402631: 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: 22402631Mitochondrial Fusion · compound_name
MolClass ID: 41009
InChIKey: SQVCRPCYVJYJJI-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=NNC3(c1ccc(C)cc1)(C(=O)N(C(=O)C23)c4cccc(C)c4(C))
Standard InChI: InChI=1S/C22H21N3O4/c1-12-8-10-15(11-9-12)22-17(18(23-24-22)20(27)29-4)19(26)25(21(22)28)16-7-5-6-13(2)14(16)3/h5-11,17,24H,1-4H3
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
17387667#40369
17505281#40966
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.017; 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 · 22402631