Molecule card · MolClass #39765

14728746

14728746: 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: 14728746Mitochondrial Fusion · compound_name
MolClass ID: 39765
InChIKey: YCBLBBKDJLTUSW-CFFLOPJGSA-N
Canonical SMILES: CCC(C)C1NC(=O)C(CC(=O)O)NC(=O)c2cc(cc(c2(NCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H27IN6O8/c1-3-9(2)16-21(34)25-13(18(23)31)4-5-24-17-11(6-10(28(35)36)7-12(17)22)19(32)26-14(8-15(29)30)20(33)27-16/h6-7,9,13-14,16,24H,3-5,8H2,1-2H3,(H2,23,31)(H,25,34)(H,26,32)(H,27,33)(H,29,30)/t9-,13?,14-,16?/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
14728877#39836
14728955#40515
14728964#43229
14728805#47276

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 222.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.962; 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 · 14728746