Molecule card · MolClass #44757

14728961

14728961: 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: 14728961Mitochondrial Fusion · compound_name
MolClass ID: 44757
InChIKey: FCNILUYBSGMEEF-ULQDDVLXSA-N
Canonical SMILES: N=C(N)NCCCC1NC(=O)C(CCCNC(=N)N)NC(=O)c2cc(cc(c2(NCCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C24H37IN12O6/c25-14-11-12(37(42)43)10-13-18(14)31-7-1-4-15(19(26)38)34-21(40)17(6-3-9-33-24(29)30)36-22(41)16(35-20(13)39)5-2-8-32-23(27)28/h10-11,15-17,31H,1-9H2,(H2,26,38)(H,34,40)(H,35,39)(H,36,41)(H4,27,28,32)(H4,29,30,33)/t15-,16-,17-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCCN[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.

14728908#31942
14728847#38555
14728922#39311
14728806#40296
14728774#40954
14728931#41215
14728921#43365

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 309.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 716.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.35; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728961