Molecule card · MolClass #37616

14728521

14728521: 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: 14728521Mitochondrial Fusion · compound_name
MolClass ID: 37616
InChIKey: DAOVICDTOURCQC-KFMVOITCSA-N
Canonical SMILES: CC(O)C1NC(=O)C(CCCCN)NC(=O)c2cc(cc(c2(OCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H29IN6O8/c1-10(29)16-21(33)25-14(18(24)30)5-7-36-17-12(8-11(28(34)35)9-13(17)22)19(31)26-15(20(32)27-16)4-2-3-6-23/h8-10,14-16,29H,2-7,23H2,1H3,(H2,24,30)(H,25,33)(H,26,31)(H,27,32)/t10-,14+,15+,16?/m1/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
14728811#38388
14728844#38703
14728962#38806
14728939#39222
14728933#39359
14728907#39647
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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 620.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.522; 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 · 14728521