Molecule card · MolClass #39230

22401337

22401337: 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: 22401337Mitochondrial Fusion · compound_name
MolClass ID: 39230
InChIKey: XZQXLMOGBXORHQ-MJGOQNOKSA-N
Canonical SMILES: N#Cc1ccc(cc1)N4C(=O)C5NN=C(C(=O)c2ccc3ccccc3(n2))C5(C4(=O))
Standard InChI: InChI=1S/C22H13N5O3/c23-11-12-5-8-14(9-6-12)27-21(29)17-18(25-26-19(17)22(27)30)20(28)16-10-7-13-3-1-2-4-15(13)24-16/h1-10,17,19,26H/t17-,19+/m1/s1
Stored Murcko scaffold: N=1NC2[CH]N([CH]C2C1[CH]c3nc4ccccc4cc3)c5ccccc5

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.

17504321#39360
22401338#39688
17514107#42010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.887; 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 · 22401337