Molecule card · MolClass #8740

585-86-4

585-86-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 11532897Mitochondrial Fusion · compound_name
MolClass ID: 8740
InChIKey: VQHSOMBJVWLPSR-WUJBLJFYSA-N
Canonical SMILES: OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1(O))C(O)CO
Standard InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
Stored Murcko scaffold: O1CCCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: -5.004; 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.

Ames Categorization
Dataset #6 · 585-86-4
Mitochondrial Fusion
Dataset #19 · 11532897