Molecule card · MolClass #37163

22405500

22405500: 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: 22405500Mitochondrial Fusion · compound_name
MolClass ID: 37163
InChIKey: QJVXKWHHAMZTBY-GCPOEHJPSA-N
Canonical SMILES: COc2cc(C=CCO)cc(OC)c2(OC1OC(CO)C(O)C(O)C1(O))
Standard InChI: InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2OCCCC2

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.

LOPAC 00824#329
Arbutin#2001
445227#9612
HMDB03546#24105
24816661#37846
24805126#43844
[O-][N+](=O)c1ccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)cc1#152125
OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O#155141
OCc1ccccc1OC1OC(CO)C(O)C(O)C1O#155885
OCC1OC(Oc2ccccc2C=O)C(O)C(O)C1O#156523

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.337; 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 · 22405500