Molecule card · MolClass #39045

4241834

4241834: 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: 4241834Mitochondrial Fusion · compound_name
MolClass ID: 39045
InChIKey: GKQJLINDMZWAQQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC4(CC1)(CC(=O)c3c(ccc2oc(C(=O)O)c(C)c23)O4)
Standard InChI: InChI=1S/C20H21NO7/c1-3-26-19(25)21-8-6-20(7-9-21)10-12(22)16-14(28-20)5-4-13-15(16)11(2)17(27-13)18(23)24/h4-5H,3,6-10H2,1-2H3,(H,23,24)
Stored Murcko scaffold: [N]1CCC2(Oc3ccc4occc4c3[CH]C2)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.059; 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 · 4241834