Molecule card · MolClass #46314

24806548

24806548: 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: 24806548Mitochondrial Fusion · compound_name
MolClass ID: 46314
InChIKey: SBMYEIMIYRGZDX-UHFFFAOYSA-N
Canonical SMILES: CC=1CC(=O)N(N=1)c2ccc(c(N)c2)C(=O)O
Standard InChI: InChI=1S/C11H11N3O3/c1-6-4-10(15)14(13-6)7-2-3-8(11(16)17)9(12)5-7/h2-3,5H,4,12H2,1H3,(H,16,17)
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
24811437#46196
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 233.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.712; 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 · 24806548