Molecule card · MolClass #39069

14728938

14728938: 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: 14728938Mitochondrial Fusion · compound_name
MolClass ID: 39069
InChIKey: IRCXMLJPKJZBFP-AVGNSLFASA-N
Canonical SMILES: NC(=O)C2CCNc1c(cc(cc1I)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N2
Standard InChI: InChI=1S/C19H23IN6O9/c20-10-6-8(26(34)35)5-9-15(10)22-4-3-11(16(21)30)23-19(33)13(7-27)25-18(32)12(24-17(9)31)1-2-14(28)29/h5-6,11-13,22,27H,1-4,7H2,(H2,21,30)(H,23,33)(H,24,31)(H,25,32)(H,28,29)/t11-,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.

14728905#38701
14728746#39765
14728877#39836
14728955#40515
14728964#43229
14728805#47276

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 243.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.393; 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 · 14728938