Molecule card · MolClass #40924

14728966

14728966: 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: 14728966Mitochondrial Fusion · compound_name
MolClass ID: 40924
InChIKey: OMOUHUKZJVOTPN-VRAMHSHPSA-N
Canonical SMILES: NC(=O)CCC1NC(=O)C3CCCN3(C(=O)c2cc(cc(c2(NCCCC(NC1(=O))C(=O)NC(CC(=O)O)C(N)=O))I)[N+](=O)[O-])
Standard InChI: InChI=1S/C26H33IN8O10/c27-14-10-12(35(44)45)9-13-21(14)30-7-1-3-15(23(40)33-17(22(29)39)11-20(37)38)31-24(41)16(5-6-19(28)36)32-25(42)18-4-2-8-34(18)26(13)43/h9-10,15-18,30H,1-8,11H2,(H2,28,36)(H2,29,39)(H,31,41)(H,32,42)(H,33,40)(H,37,38)/t15-,16-,17?,18-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCCN[CH]CN[CH]C3N([CH]c2c1)CCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 286.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 744.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.092; 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 · 14728966