Molecule card · MolClass #47225

22413239

22413239: 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: 22413239Mitochondrial Fusion · compound_name
MolClass ID: 47225
InChIKey: RBGOGBQROMUFOU-GIJQJNRQSA-N
Canonical SMILES: COc1ccc(cc1)C=NN3C(=O)C(=Nn2cnnc23)C(C)(C)C
Standard InChI: InChI=1S/C16H18N6O2/c1-16(2,3)13-14(23)22(15-19-17-10-21(15)20-13)18-9-11-5-7-12(24-4)8-6-11/h5-10H,1-4H3/b18-9+
Stored Murcko scaffold: n1nc2n(N=C[CH]N2N=Cc3ccccc3)c1

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.

17514601#26542
17514491#45334

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.249; 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 · 22413239