Molecule card · MolClass #44845

17505355

17505355: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17505355Mitochondrial Fusion · compound_name
MolClass ID: 44845
InChIKey: ZCOLJUOHXJRHDI-UHFFFAOYSA-N
Canonical SMILES: OCC4OC(Oc1cc(O)c2C(=O)C(=COc2(c1))c3ccc(O)cc3)C(O)C(O)C4(O)
Standard InChI: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2
Stored Murcko scaffold: O1C=C([CH]c2ccc(OC3OCCCC3)cc12)c4ccccc4

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.

COc1cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc(O)c1OC#155589

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.013; 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 · 17505355