Molecule card · MolClass #36829

4244872

4244872: 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: 4244872Mitochondrial Fusion · compound_name
MolClass ID: 36829
InChIKey: XWOWIEZKHDMQNX-UHFFFAOYSA-N
Canonical SMILES: CC1=CC=CN2C(=O)c3cc(C(=O)N(C)C)n(C)c3(N=C12)
Standard InChI: InChI=1S/C15H16N4O2/c1-9-6-5-7-19-12(9)16-13-10(14(19)20)8-11(18(13)4)15(21)17(2)3/h5-8H,1-4H3
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]c3cc[nH]c13

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.

22412462#36622
7970074#37101
7970491#37808
7970654#39087

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.782; 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 · 4244872