Molecule card · MolClass #37124

17416080

17416080: 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: 17416080Mitochondrial Fusion · compound_name
MolClass ID: 37124
InChIKey: AFPABTAELLLQNH-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(OCC)c(c1)C=4C(=O)N(OCc2ccccc2(C(=O)OC))c3ccccc3[N+]=4([O-])
Standard InChI: InChI=1S/C27H26N2O7/c1-4-34-19-14-15-24(35-5-2)21(16-19)25-26(30)29(23-13-9-8-12-22(23)28(25)32)36-17-18-10-6-7-11-20(18)27(31)33-3/h6-16H,4-5,17H2,1-3H3
Stored Murcko scaffold: O(N1[CH]C(=[NH+]c2ccccc21)c3ccccc3)Cc4ccccc4

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.

17416353#37608
17433501#37739
17416079#38873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.359; 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 · 17416080