Molecule card · MolClass #47276

14728805

14728805: 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: 14728805Mitochondrial Fusion · compound_name
MolClass ID: 47276
InChIKey: XXNAHXZHQMJCRF-ULQDDVLXSA-N
Canonical SMILES: CC(C)CC1NC(=O)C(NC(=O)c2cc(cc(c2(NCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-])C(C)C
Standard InChI: InChI=1S/C22H31IN6O6/c1-10(2)7-16-21(32)26-15(19(24)30)5-6-25-18-13(8-12(29(34)35)9-14(18)23)20(31)28-17(11(3)4)22(33)27-16/h8-11,15-17,25H,5-7H2,1-4H3,(H2,24,30)(H,26,32)(H,27,33)(H,28,31)/t15-,16-,17-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCN[CH]CN[CH]CN[CH]c2c1

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.

14728905#38701
14728938#39069
14728746#39765
14728877#39836
14728955#40515
14728964#43229

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.282; 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 · 14728805