Molecule card · MolClass #36292

22401399

22401399: 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: 22401399Mitochondrial Fusion · compound_name
MolClass ID: 36292
InChIKey: IXQKXEUSCPEQRD-QATBOUOLSA-N
Canonical SMILES: CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C2C(O)CC3(C)(C4CC=C1C(CC(O)C(=O)C1(C)(C))C4(C)(C(=O)CC23(C)))
Standard InChI: InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21+,22-,25-,29-,30+,31-,32-/m0/s1
Stored Murcko scaffold: C1=C2C[CH]CCC2C3[CH]CC4CCCC4C3C1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.725; 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 · 22401399