Molecule card · MolClass #39587

22413341

22413341: 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: 22413341Mitochondrial Fusion · compound_name
MolClass ID: 39587
InChIKey: GUXMRWWLXFEIMJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2cn(Cc1cccc(C)c1)nn2
Standard InChI: InChI=1S/C12H13N3O2/c1-9-4-3-5-10(6-9)7-15-8-11(13-14-15)12(16)17-2/h3-6,8H,7H2,1-2H3
Stored Murcko scaffold: n1nn(cc1)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.

2067946#17326
22413707#32204
4240864#33692
22413991#39471
22413706#40915
24811001#41956
3715298#42079
14726105#42568
14746204#43830
4240588#43952
14734259#44363

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 231.251 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.056; 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 · 22413341