Molecule card · MolClass #38703

14728844

14728844: 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: 14728844Mitochondrial Fusion · compound_name
MolClass ID: 38703
InChIKey: XLUWHNQITVGYSZ-LKTVYLICSA-N
Canonical SMILES: CC1NC(=O)c2cc(cc(c2(OCCC(NC(=O)C(CCCCN)NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H27IN6O7/c1-10-18(29)26-15(4-2-3-6-22)20(31)25-14(17(23)28)5-7-34-16-12(19(30)24-10)8-11(27(32)33)9-13(16)21/h8-10,14-15H,2-7,22H2,1H3,(H2,23,28)(H,24,30)(H,25,31)(H,26,29)/t10-,14-,15-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]NC[CH]NC[CH]NCCC1

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.

14728876#37591
14728521#37616
14728811#38388
14728962#38806
14728939#39222
14728933#39359
14728907#39647
14728957#39690
14728912#39822
14728804#39915
14728704#40337

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.336; 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 · 14728844