Molecule card · MolClass #48159

24841426

24841426: 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: 24841426Mitochondrial Fusion · compound_name
MolClass ID: 48159
InChIKey: JGQBYBXYRUCBQY-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)c2c(O)c3c(O)cc(O)c(c3(cc2(O1)))c5c(O)cc(O)c4c(O)c6C(=O)CC(C)Oc6(cc45)
Standard InChI: InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
Stored Murcko scaffold: O1c2cc3c(cccc3-c4cccc5cc6[CH]CCOc6cc54)cc2[CH]CC1

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.

No other molecules currently have this stored scaffold.

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.802; 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 · 24841426