Molecule card · MolClass #50253

22400676

22400676: 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: 22400676Mitochondrial Fusion · compound_name
MolClass ID: 50253
InChIKey: VXXIKDZMTDKJLQ-HZPABMAHSA-N
Canonical SMILES: COCCN4C(=O)C(=Cc2ccc(OCc1ccc(cc1)C(=O)O)c(c2)OC)SC4(=Nc3ccccc3)
Standard InChI: InChI=1S/C28H26N2O6S/c1-34-15-14-30-26(31)25(37-28(30)29-22-6-4-3-5-7-22)17-20-10-13-23(24(16-20)35-2)36-18-19-8-11-21(12-9-19)27(32)33/h3-13,16-17H,14-15,18H2,1-2H3,(H,32,33)/b25-17-,29-28-
Stored Murcko scaffold: [N]1[CH]C(SC1=Nc2ccccc2)=Cc3ccc(OCc4ccccc4)cc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.968; 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 · 22400676