Molecule card · MolClass #39688

22401338

22401338: 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: 22401338Mitochondrial Fusion · compound_name
MolClass ID: 39688
InChIKey: OZGDKMAFVLIRSB-AEFFLSMTSA-N
Canonical SMILES: O=C(c1ccc2ccccc2(n1))C3=NNC4C(=O)N(C(=O)C34)c5cccc(F)c5
Standard InChI: InChI=1S/C21H13FN4O3/c22-12-5-3-6-13(10-12)26-20(28)16-17(24-25-18(16)21(26)29)19(27)15-9-8-11-4-1-2-7-14(11)23-15/h1-10,16,18,25H/t16-,18+/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.

22401337#39230
17504321#39360
17514107#42010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 91.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.325; 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 · 22401338