Molecule card · MolClass #38555

14728847

14728847: 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: 14728847Mitochondrial Fusion · compound_name
MolClass ID: 38555
InChIKey: GCZRVHUFJMBMHG-HDYZBLAMSA-N
Canonical SMILES: CC(O)C1NC(=O)C(CCCCN)NC(=O)c2cc(cc(c2(NCCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H32IN7O7/c1-11(31)17-22(35)27-15(19(25)32)6-4-8-26-18-13(9-12(30(36)37)10-14(18)23)20(33)28-16(21(34)29-17)5-2-3-7-24/h9-11,15-17,26,31H,2-8,24H2,1H3,(H2,25,32)(H,27,35)(H,28,33)(H,29,34)/t11-,15+,16+,17?/m1/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
14728922#39311
14728806#40296
14728774#40954
14728931#41215
14728921#43365
14728961#44757

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 231.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 633.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.611; 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 · 14728847