Molecule card · MolClass #36754

4240957

4240957: 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: 4240957Mitochondrial Fusion · compound_name
MolClass ID: 36754
InChIKey: LBMZEIPRUNRSFQ-JYRVWZFOSA-N
Canonical SMILES: CCN(C)c1ccc(cc1)C=Nn2nnnc2(N)
Standard InChI: InChI=1S/C11H15N7/c1-3-17(2)10-6-4-9(5-7-10)8-13-18-11(12)14-15-16-18/h4-8H,3H2,1-2H3,(H2,12,14,16)/b13-8-
Stored Murcko scaffold: n1ncn(n1)N=Cc2ccccc2

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.

1913409#11385
1913411#11389
1913404#15880
49672882#26059
47201001#26588
4246315#36785
4241171#38435
17409112#38831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 85.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.284 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.032; 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 · 4240957