Molecule card · MolClass #38388

14728811

14728811: 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: 14728811Mitochondrial Fusion · compound_name
MolClass ID: 38388
InChIKey: BLYKWDARADJHMG-AVGNSLFASA-N
Canonical SMILES: NC(=O)CCC1NC(=O)C(CO)NC(=O)c2cc(cc(c2(OCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H23IN6O9/c20-10-6-8(26(33)34)5-9-15(10)35-4-3-11(16(22)29)23-18(31)12(1-2-14(21)28)24-19(32)13(7-27)25-17(9)30/h5-6,11-13,27H,1-4,7H2,(H2,21,28)(H2,22,29)(H,23,31)(H,24,32)(H,25,30)/t11-,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
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: 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: 246.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 606.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.066; 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 · 14728811