Molecule card · MolClass #37263

24821800

24821800: 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: 24821800Mitochondrial Fusion · compound_name
MolClass ID: 37263
InChIKey: ANTULYFDTAJUBO-UHFFFAOYSA-N
Canonical SMILES: N#CCc1nn2c3CCCC(=O)c3(cnc2(c1(C#N)))
Standard InChI: InChI=1S/C13H9N5O/c14-5-4-10-8(6-15)13-16-7-9-11(18(13)17-10)2-1-3-12(9)19/h7H,1-4H2
Stored Murcko scaffold: n1cc2[CH]CCCc2n3nccc13

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.

24820309#36002
[O-][N+](=O)c1c(N)nn2C3CC(C)(C)CC(=O)C=3C=Nc21#151565

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.327; 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 · 24821800