Molecule card · MolClass #45683

14728646

14728646: 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: 14728646Mitochondrial Fusion · compound_name
MolClass ID: 45683
InChIKey: NHLHPHZLLSKMBS-NFBCFJMWSA-N
Canonical SMILES: NC(=O)CCC2NC(=O)C(Cc1ccc(O)cc1)NC(=O)c3cc(cc(F)c3(NCCCC(NC2(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C26H30FN7O8/c27-17-12-14(34(41)42)11-16-22(17)30-9-1-2-18(23(29)37)31-25(39)19(7-8-21(28)36)32-26(40)20(33-24(16)38)10-13-3-5-15(35)6-4-13/h3-6,11-12,18-20,30,35H,1-2,7-10H2,(H2,28,36)(H2,29,37)(H,31,39)(H,32,40)(H,33,38)/t18-,19-,20?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]NC[CH]NCCCCNc3ccccc3[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: 12; 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: 248.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 587.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.429; 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 · 14728646