Molecule card · MolClass #38143

14728810

14728810: 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: 14728810Mitochondrial Fusion · compound_name
MolClass ID: 38143
InChIKey: HWLXLSSMBLCREZ-IHRRRGAJSA-N
Canonical SMILES: NC(=O)CC1NC(=O)c2cc(cc(F)c2(NCCCCC(NC(=O)C(CO)NC1(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H26FN7O8/c21-11-6-9(28(35)36)5-10-16(11)24-4-2-1-3-12(17(23)31)25-20(34)14(8-29)27-19(33)13(7-15(22)30)26-18(10)32/h5-6,12-14,24,29H,1-4,7-8H2,(H2,22,30)(H2,23,31)(H,25,34)(H,26,32)(H,27,33)/t12-,13-,14-/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.

14728953#39358
14728705#39888
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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 248.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.455; 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 · 14728810