Molecule card · MolClass #44078

14728635

14728635: 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: 14728635Mitochondrial Fusion · compound_name
MolClass ID: 44078
InChIKey: CPZMNJOLWOPERO-CMOCDZPBSA-N
Canonical SMILES: NC(=O)CCC2NC(=O)C(CO)NC(=O)c3cc(cc(c3(NCCCC(NC(=O)C(Cc1ccc(O)cc1)NC2(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C29H35IN8O10/c30-18-12-15(38(47)48)11-17-24(18)33-9-1-2-19(25(32)42)34-28(45)21(10-14-3-5-16(40)6-4-14)36-27(44)20(7-8-23(31)41)35-29(46)22(13-39)37-26(17)43/h3-6,11-12,19-22,33,39-40H,1-2,7-10,13H2,(H2,31,41)(H2,32,42)(H,34,45)(H,35,46)(H,36,44)(H,37,43)/t19-,20-,21-,22-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]NCCCCNc3ccccc3[CH]NC[CH]NC[CH]N2

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: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 298.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 782.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.189; 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 · 14728635