Molecule card · MolClass #39915

14728804

14728804: 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: 14728804Mitochondrial Fusion · compound_name
MolClass ID: 39915
InChIKey: SGDBGZYIXMUORB-JYJNAYRXSA-N
Canonical SMILES: NCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc(cc(c2(OCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H29IN6O9/c23-13-10-11(29(36)37)9-12-18(13)38-8-6-14(19(25)32)26-21(34)15(3-1-2-7-24)28-22(35)16(27-20(12)33)4-5-17(30)31/h9-10,14-16H,1-8,24H2,(H2,25,32)(H,26,34)(H,27,33)(H,28,35)(H,30,31)/t14-,15-,16-/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
14728939#39222
14728933#39359
14728907#39647
14728957#39690
14728912#39822
14728704#40337

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 246.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 648.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.811; 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 · 14728804