Molecule card · MolClass #43246

14728849

14728849: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14728849Mitochondrial Fusion · compound_name
MolClass ID: 43246
InChIKey: WYPMGKDZTANEMP-HOTGVXAUSA-N
Canonical SMILES: NCCCCC1NC(=O)c2cc(cc(F)c2(NCCCCC(NC(=O)CNC1(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C21H30FN7O6/c22-14-10-12(29(34)35)9-13-18(14)25-8-4-2-5-15(19(24)31)27-17(30)11-26-21(33)16(28-20(13)32)6-1-3-7-23/h9-10,15-16,25H,1-8,11,23H2,(H2,24,31)(H,26,33)(H,27,30)(H,28,32)/t15-,16-/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
14728930#43258

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.35; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728849