Molecule card · MolClass #48333

17516893

17516893: 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: 17516893Mitochondrial Fusion · compound_name
MolClass ID: 48333
InChIKey: FIDDRACMJFUYEQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)OCCN4C(=O)NC2(CCc3ccccc3(C2))C4(=O)
Standard InChI: InChI=1S/C21H22N2O4/c1-26-17-6-8-18(9-7-17)27-13-12-23-19(24)21(22-20(23)25)11-10-15-4-2-3-5-16(15)14-21/h2-9H,10-14H2,1H3,(H,22,25)
Stored Murcko scaffold: O(c1ccccc1)CCN2[CH]NC3([CH]2)Cc4ccccc4CC3

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.

22410065#46901
22403329#48277

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.757; 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 · 17516893