Molecule card · MolClass #43229

14728964

14728964: 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: 14728964Mitochondrial Fusion · compound_name
MolClass ID: 43229
InChIKey: MMYGPQXUOJCGNN-IHRRRGAJSA-N
Canonical SMILES: CC(C)C1NC(=O)c2cc(cc(c2(NCCC(NC(=O)C(CO)NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H25IN6O7/c1-8(2)14-19(31)24-13(7-27)18(30)23-12(16(21)28)3-4-22-15-10(17(29)25-14)5-9(26(32)33)6-11(15)20/h5-6,8,12-14,22,27H,3-4,7H2,1-2H3,(H2,21,28)(H,23,30)(H,24,31)(H,25,29)/t12-,13-,14-/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
14728805#47276

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.573; 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 · 14728964