Molecule card · MolClass #39375

17505357

17505357: 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: 17505357Mitochondrial Fusion · compound_name
MolClass ID: 39375
InChIKey: PLAPMLGJVGLZOV-YWFAZRBLSA-N
Canonical SMILES: OCC1OC(C(O)C(O)C1(O))c3c(O)cc(O)c2C(=O)C=C(Oc23)c4ccc(O)c(O)c4
Standard InChI: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21?/m1/s1
Stored Murcko scaffold: O1C(=C[CH]c2cccc(c12)C3OCCCC3)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.

OCC1OC(C(O)C(O)C1O)c1c(O)cc(O)c2C(=O)C=C(Oc12)c1ccc(O)cc1#155041

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.369; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17505357