Molecule card · MolClass #39888

14728705

14728705: 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: 14728705Mitochondrial Fusion · compound_name
MolClass ID: 39888
InChIKey: YLZKQRZICDHBHV-KTIYALIWSA-N
Canonical SMILES: CC(O)C1NC(=O)C(CCCCN)NC(=O)c2cc(cc(F)c2(NCCCCC(NC1(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C23H34FN7O7/c1-12(32)18-23(36)28-16(20(26)33)6-3-5-9-27-19-14(10-13(31(37)38)11-15(19)24)21(34)29-17(22(35)30-18)7-2-4-8-25/h10-12,16-18,27,32H,2-9,25H2,1H3,(H2,26,33)(H,28,36)(H,29,34)(H,30,35)/t12-,16+,17+,18?/m1/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
14728637#40737
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: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 231.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.062; 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 · 14728705