Molecule card · MolClass #39222

14728939

14728939: 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: 14728939Mitochondrial Fusion · compound_name
MolClass ID: 39222
InChIKey: UXXTYBPDCZDFMH-QWRGUYRKSA-N
Canonical SMILES: NC(=O)C2CCOc1c(cc(cc1I)[N+](=O)[O-])C(=O)NC(CO)C(=O)NCC(=O)N2
Standard InChI: InChI=1S/C16H18IN5O8/c17-9-4-7(22(28)29)3-8-13(9)30-2-1-10(14(18)25)20-12(24)5-19-16(27)11(6-23)21-15(8)26/h3-4,10-11,23H,1-2,5-6H2,(H2,18,25)(H,19,27)(H,20,24)(H,21,26)/t10-,11-/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
14728844#38703
14728962#38806
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.661; 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 · 14728939