Molecule card · MolClass #41233

24790631

24790631: 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: 24790631Mitochondrial Fusion · compound_name
MolClass ID: 41233
InChIKey: OXIPALSVQGFEHI-WGLBATACSA-N
Canonical SMILES: CC(C)CC(NC(=O)CNC(=O)C2OC1OC(C)(C)OC1C3OC(C)(C)OC23)C(=O)O
Standard InChI: InChI=1S/C20H32N2O9/c1-9(2)7-10(17(25)26)22-11(23)8-21-16(24)14-12-13(29-19(3,4)28-12)15-18(27-14)31-20(5,6)30-15/h9-10,12-15,18H,7-8H2,1-6H3,(H,21,24)(H,22,23)(H,25,26)/t10?,12-,13+,14?,15-,18-/m1/s1
Stored Murcko scaffold: O1COC2C1OCC3OCOC32

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.

104234233#25109
24790453#40117
24803230#42160
24784494#43232
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1#156182

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.433; 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 · 24790631