Molecule card · MolClass #39705

22402458

22402458: 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: 22402458Mitochondrial Fusion · compound_name
MolClass ID: 39705
InChIKey: OJJIQVMOZAXPHT-UHFFFAOYSA-N
Canonical SMILES: Cc1nn(C)c(C)c1N2C(=O)c4cccc3c(N)ccc(C2(=O))c34
Standard InChI: InChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3
Stored Murcko scaffold: n1cc(c[nH]1)N2[CH]c3cccc4cccc([CH]2)c43

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.

14725485#33686
26671199#34528
14725485#38999
14721393#41553

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.466; 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 · 22402458