Molecule card · MolClass #40737

14728637

14728637: 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: 14728637Mitochondrial Fusion · compound_name
MolClass ID: 40737
InChIKey: NQKAKKPKADPFDA-STQMWFEESA-N
Canonical SMILES: NC(=O)C1CCCCNc2c(F)cc(cc2(C(=O)NC(CC(=O)O)C(=O)NCC(=O)N1))[N+](=O)[O-]
Standard InChI: InChI=1S/C19H23FN6O8/c20-11-6-9(26(33)34)5-10-16(11)22-4-2-1-3-12(17(21)30)24-14(27)8-23-19(32)13(7-15(28)29)25-18(10)31/h5-6,12-13,22H,1-4,7-8H2,(H2,21,30)(H,23,32)(H,24,27)(H,25,31)(H,28,29)/t12-,13-/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
14728832#40955
14728845#41694
14728777#42409
14728849#43246
14728930#43258

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 222.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.021; 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 · 14728637