Molecule card · MolClass #40337

14728704

14728704: 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: 14728704Mitochondrial Fusion · compound_name
MolClass ID: 40337
InChIKey: MJLKDWXHCFXSAP-JUKXBJQTSA-N
Canonical SMILES: CCC(C)C1NC(=O)c2cc(cc(F)c2(OCCC(NC(=O)C(CCCCN)NC1(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C23H33FN6O7/c1-3-12(2)18-23(34)28-17(6-4-5-8-25)22(33)27-16(20(26)31)7-9-37-19-14(21(32)29-18)10-13(30(35)36)11-15(19)24/h10-12,16-18H,3-9,25H2,1-2H3,(H2,26,31)(H,27,33)(H,28,34)(H,29,32)/t12-,16-,17-,18-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]NC[CH]NC[CH]NCCC1

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.

14728876#37591
14728521#37616
14728811#38388
14728844#38703
14728962#38806
14728939#39222
14728933#39359
14728907#39647
14728957#39690
14728912#39822
14728804#39915

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.653; 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 · 14728704