Molecule card · MolClass #38220

24806192

24806192: 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: 24806192Mitochondrial Fusion · compound_name
MolClass ID: 38220
InChIKey: YCYWROSNEOCQKO-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)NC=1CC(=O)N(N=1)c2c(cc(cc2Cl)Cl)Cl
Standard InChI: InChI=1S/C14H14Cl3N3O2/c1-14(2,3)13(22)18-10-6-11(21)20(19-10)12-8(16)4-7(15)5-9(12)17/h4-5H,6H2,1-3H3,(H,18,19,22)
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
17414213#38536
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.493; 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 · 24806192