Molecule card · MolClass #39836

14728877

14728877: 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: 14728877Mitochondrial Fusion · compound_name
MolClass ID: 39836
InChIKey: MDUAVNWLWPRMGT-RESLBDFXSA-N
Canonical SMILES: CC(O)C1NC(=O)c2cc(cc(c2(NCCC(NC(=O)CNC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H21IN6O7/c1-7(25)13-17(29)21-6-12(26)22-11(15(19)27)2-3-20-14-9(16(28)23-13)4-8(24(30)31)5-10(14)18/h4-5,7,11,13,20,25H,2-3,6H2,1H3,(H2,19,27)(H,21,29)(H,22,26)(H,23,28)/t7-,11+,13+/m1/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
14728955#40515
14728964#43229
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.852; 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 · 14728877