Molecule card · MolClass #49993

22410105

22410105: 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: 22410105Mitochondrial Fusion · compound_name
MolClass ID: 49993
InChIKey: GJYBDSUBCSNSCQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)NC(=O)c3cc(nn3(c2ccccc2))c4ccccc4
Standard InChI: InChI=1S/C24H21N3O/c1-17-13-14-18(2)21(15-17)25-24(28)23-16-22(19-9-5-3-6-10-19)26-27(23)20-11-7-4-8-12-20/h3-16H,1-2H3,(H,25,28)
Stored Murcko scaffold: n1c(cc([CH]Nc2ccccc2)n1-c3ccccc3)-c4ccccc4

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.

22410228#49963
22402940#50227

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.668; 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 · 22410105