Molecule card · MolClass #44306

24822023

24822023: 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: 24822023Mitochondrial Fusion · compound_name
MolClass ID: 44306
InChIKey: YMVXZISIXMJOOQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3C(C)=NN(CC2CC2)C3(=O)
Standard InChI: InChI=1S/C14H17N3O/c1-10-3-7-13(8-4-10)17-11(2)15-16(14(17)18)9-12-5-6-12/h3-4,7-8,12H,5-6,9H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]N1CC2CC2)c3ccccc3

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.

24820633#33533
24821433#42361
24821786#46022

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.846; 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 · 24822023