Molecule card · MolClass #38192

17505072

17505072: 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: 17505072Mitochondrial Fusion · compound_name
MolClass ID: 38192
InChIKey: DCYOADKBABEMIQ-OWMUPTOHSA-N
Canonical SMILES: CC4OC(OC=2C(=O)c3c(O)cc(O)cc3(OC=2(c1cc(O)c(O)c(O)c1)))C(O)C(O)C4(O)
Standard InChI: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
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.

17504718#37441
17504731#37615
26719900#37684
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: 11; 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: 206.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.508; 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 · 17505072