Molecule card · MolClass #46196

24811437

24811437: 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: 24811437Mitochondrial Fusion · compound_name
MolClass ID: 46196
InChIKey: RJIDGRHOHFDKKB-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC=1CC(=O)N(N=1)c2ccccc2
Standard InChI: InChI=1S/C12H12N2O3/c1-17-12(16)8-9-7-11(15)14(13-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Stored Murcko scaffold: N1=CC[CH]N1c2ccccc2

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.

89-25-8#6146
24794923#32373
24801137#33558
17432601#37452
24806192#38220
17414213#38536
17505215#40545
24806548#46314
CC(C)(C)C1CC(=O)N(N=1)c1ccccc1#154280
CC1CC(=O)N(N=1)c1cccc(c1)S(N)(=O)=O#154760

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 58.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.236 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.007; 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 · 24811437