Molecule card · MolClass #52094

4257647

4257647: 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: 4257647Mitochondrial Fusion · compound_name
MolClass ID: 52094
InChIKey: SSJUYGFHOQNWIU-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(cc2(NC(=O)c1ccoc1(C)))C(C)(C)C
Standard InChI: InChI=1S/C17H21NO3/c1-11-13(8-9-21-11)16(19)18-14-10-12(17(2,3)4)6-7-15(14)20-5/h6-10H,1-5H3,(H,18,19)
Stored Murcko scaffold: o1ccc(c1)[CH]Nc2ccccc2

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.

CCN(CC)c1ccc(NC(=O)c2ccoc2C)cc1#152544
[O-][N+](=O)c1ccc(NC(=O)c2cc(oc2C)C(C)(C)C)cc1#154940

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.566; 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 · 4257647