Molecule card · MolClass #39471

22413991

22413991: 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: 22413991Mitochondrial Fusion · compound_name
MolClass ID: 39471
InChIKey: BCIXSYIHPDUKMN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cn(Cc1c(C)c(C)c(C)c(C)c1(C))nn2
Standard InChI: InChI=1S/C17H23N3O2/c1-7-22-17(21)16-9-20(19-18-16)8-15-13(5)11(3)10(2)12(4)14(15)6/h9H,7-8H2,1-6H3
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
22413341#39587
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.227; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22413991