Molecule card · MolClass #43548

17406825

17406825: 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: 17406825Mitochondrial Fusion · compound_name
MolClass ID: 43548
InChIKey: DEWXZFBKYPVHDF-UHFFFAOYSA-N
Canonical SMILES: COc1cc2C(=O)CC(C)Sc2(cc1(OC))
Standard InChI: InChI=1S/C12H14O3S/c1-7-4-9(13)8-5-10(14-2)11(15-3)6-12(8)16-7/h5-7H,4H2,1-3H3
Stored Murcko scaffold: S1c2ccccc2[CH]CC1

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.

3123927#17288
26730717#27233
14719071#28984
14729962#29739
49680495#33552
17385834#44670
14719129#46794

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 238.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.055; 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 · 17406825