Molecule card · MolClass #42462

17414060

17414060: 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: 17414060Mitochondrial Fusion · compound_name
MolClass ID: 42462
InChIKey: GCIARAFQKCKUDT-GIJQJNRQSA-N
Canonical SMILES: Cc1cnn(c1)c2cc(ncn2)NN=Cc3ccccc3
Standard InChI: InChI=1S/C15H14N6/c1-12-8-19-21(10-12)15-7-14(16-11-17-15)20-18-9-13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17,20)/b18-9+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc(c2)-n3nccc3

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.

1933829#14906
1933740#14926
17407827#30188
17403395#43742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.826; 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 · 17414060