Molecule card · MolClass #48473

22404088

22404088: 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: 22404088Mitochondrial Fusion · compound_name
MolClass ID: 48473
InChIKey: KWOWQQXIUGRXBH-UHFFFAOYSA-N
Canonical SMILES: CCc1cccc(CC)c1C(O)c2cccnc2
Standard InChI: InChI=1S/C16H19NO/c1-3-12-7-5-8-13(4-2)15(12)16(18)14-9-6-10-17-11-14/h5-11,16,18H,3-4H2,1-2H3
Stored Murcko scaffold: n1cccc(c1)Cc2ccccc2

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.

49649014#31567
24818950#37267
17409612#37282
24791050#38300
4262189#38329
24818918#39296
[O-][N+](=O)c1cc(C)c(c(C(C)c2ccc(C)nc2)c1C)[N+]([O-])=O#152501

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 33.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.336; 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 · 22404088