Molecule card · MolClass #38536

17414213

17414213: 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: 17414213Mitochondrial Fusion · compound_name
MolClass ID: 38536
InChIKey: BSNHWIKRKKJFPZ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC=1CC(=O)N(N=1)c2ccccc2
Standard InChI: InChI=1S/C11H11N3O2/c1-8(15)12-10-7-11(16)14(13-10)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,15)
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
17505215#40545
24811437#46196
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 217.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.88; 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 · 17414213