Molecule card · MolClass #50076

22406288

22406288: 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: 22406288Mitochondrial Fusion · compound_name
MolClass ID: 50076
InChIKey: XXNQHKWOIVIKCS-ZHZULCJRSA-N
Canonical SMILES: NC(=O)c1ccc(cc1)NC(=O)COC(=O)c3c6ccccc6(nc2C(CCCc23)=Cc4ccc5OCOc5(c4))
Standard InChI: InChI=1S/C31H25N3O6/c32-30(36)19-9-11-21(12-10-19)33-27(35)16-38-31(37)28-22-5-1-2-7-24(22)34-29-20(4-3-6-23(28)29)14-18-8-13-25-26(15-18)40-17-39-25/h1-2,5,7-15H,3-4,6,16-17H2,(H2,32,36)(H,33,35)/b20-14-
Stored Murcko scaffold: n1c2ccccc2c([CH]OC[CH]Nc3ccccc3)c4c1C(=Cc5ccc6OCOc6c5)CCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.902; 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 · 22406288