Molecule card · MolClass #39647

14728907

14728907: 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: 14728907Mitochondrial Fusion · compound_name
MolClass ID: 39647
InChIKey: ZGQSSWKSAUDGIZ-HJIKLVIJSA-N
Canonical SMILES: CC1NC(=O)c2cc(cc(c2(OCCC(NC(=O)C(CCC(=O)O)NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H22IN5O9/c1-8-17(29)24-13(2-3-14(26)27)19(31)23-12(16(21)28)4-5-34-15-10(18(30)22-8)6-9(25(32)33)7-11(15)20/h6-8,12-13H,2-5H2,1H3,(H2,21,28)(H,22,30)(H,23,31)(H,24,29)(H,26,27)/t8-,12-,13-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]NC[CH]NC[CH]NCCC1

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.

14728876#37591
14728521#37616
14728811#38388
14728844#38703
14728962#38806
14728939#39222
14728933#39359
14728957#39690
14728912#39822
14728804#39915
14728704#40337

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.936; 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 · 14728907