Molecule card · MolClass #38873

17416079

17416079: 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: 17416079Mitochondrial Fusion · compound_name
MolClass ID: 38873
InChIKey: XQGANYJGHKAHGJ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(OCC)c(c1)C=4C(=O)N(OCc2ccc(cc2)C(C)(C)C)c3ccccc3[N+]=4([O-])
Standard InChI: InChI=1S/C29H32N2O5/c1-6-34-22-16-17-26(35-7-2)23(18-22)27-28(32)31(25-11-9-8-10-24(25)30(27)33)36-19-20-12-14-21(15-13-20)29(3,4)5/h8-18H,6-7,19H2,1-5H3
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.

17416080#37124
17416353#37608
17433501#37739

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.24; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17416079