Molecule card · MolClass #43258

14728930

14728930: 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: 14728930Mitochondrial Fusion · compound_name
MolClass ID: 43258
InChIKey: SXMPOKLQJAATOH-LWYGHXEJSA-N
Canonical SMILES: CC(C)C1NC(=O)c2cc(cc(c2(NCCCCC(NC(=O)C(CO)NC1(=O))C(=O)NC(CC(=O)O)C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C25H34IN7O10/c1-11(2)19-25(41)31-17(10-34)24(40)29-15(23(39)30-16(21(27)37)9-18(35)36)5-3-4-6-28-20-13(22(38)32-19)7-12(33(42)43)8-14(20)26/h7-8,11,15-17,19,28,34H,3-6,9-10H2,1-2H3,(H2,27,37)(H,29,40)(H,30,39)(H,31,41)(H,32,38)(H,35,36)/t15-,16?,17-,19-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCCCN[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.

14728810#38143
14728953#39358
14728705#39888
14728637#40737
14728832#40955
14728845#41694
14728777#42409
14728849#43246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 272.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 719.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.104; 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 · 14728930