Molecule card · MolClass #39270

22414162

22414162: 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: 22414162Mitochondrial Fusion · compound_name
MolClass ID: 39270
InChIKey: AZRQONLBEKXHKA-UHFFFAOYSA-N
Canonical SMILES: CN(C)N2C(=O)CC(NNC(=O)c1ccncc1)C2(=O)
Standard InChI: InChI=1S/C12H15N5O3/c1-16(2)17-10(18)7-9(12(17)20)14-15-11(19)8-3-5-13-6-4-8/h3-6,9,14H,7H2,1-2H3,(H,15,19)
Stored Murcko scaffold: n1ccc(cc1)[CH]NNC2[CH][N][CH]C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.151; 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 · 22414162