Molecule card · MolClass #38701

14728905

14728905: 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: 14728905Mitochondrial Fusion · compound_name
MolClass ID: 38701
InChIKey: ARXRTUPYOWDYHZ-HJIKLVIJSA-N
Canonical SMILES: CC1NC(=O)C(CCC(N)=O)NC(=O)c2cc(cc(c2(NCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H24IN7O7/c1-8-17(30)25-12(16(22)29)4-5-23-15-10(6-9(27(33)34)7-11(15)20)18(31)26-13(19(32)24-8)2-3-14(21)28/h6-8,12-13,23H,2-5H2,1H3,(H2,21,28)(H2,22,29)(H,24,32)(H,25,30)(H,26,31)/t8-,12-,13-/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.

14728938#39069
14728746#39765
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.061; 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 · 14728905