Molecule card · MolClass #37441

17504718

17504718: 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: 17504718Mitochondrial Fusion · compound_name
MolClass ID: 37441
InChIKey: DUBCCGAQYVUYEU-UHFFFAOYSA-N
Canonical SMILES: Oc2cc(O)c3C(=O)C(OC1OC(C(=O)O)C(O)C(O)C1(O))=C(Oc3(c2))c4ccc(O)c(O)c4
Standard InChI: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
Stored Murcko scaffold: O1c2ccccc2[CH]C(OC3OCCCC3)=C1c4ccccc4

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.

17504731#37615
26719900#37684
17505072#38192
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O#155823

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 223.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.939; 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 · 17504718