Molecule card · MolClass #37591

14728876

14728876: 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: 14728876Mitochondrial Fusion · compound_name
MolClass ID: 37591
InChIKey: KAGBWWSMKNHSSE-HERUPUMHSA-N
Canonical SMILES: CC1NC(=O)C(CCCN=C(N)N)NC(=O)c2cc(cc(c2(OCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H27IN8O7/c1-9-17(31)27-13(16(22)30)4-6-36-15-11(7-10(29(34)35)8-12(15)21)18(32)28-14(19(33)26-9)3-2-5-25-20(23)24/h7-9,13-14H,2-6H2,1H3,(H2,22,30)(H,26,33)(H,27,31)(H,28,32)(H4,23,24,25)/t9-,13-,14-/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.

14728521#37616
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: 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: 247.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.7; 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 · 14728876