Molecule card · MolClass #48941

24832468

24832468: 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: 24832468Mitochondrial Fusion · compound_name
MolClass ID: 48941
InChIKey: UYAPYZIXBMPWKE-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(c1csc(n1)c2ccccc2)c(c3)OC
Standard InChI: InChI=1S/C17H15NO2S/c1-19-13-8-9-14(16(10-13)20-2)15-11-21-17(18-15)12-6-4-3-5-7-12/h3-11H,1-2H3
Stored Murcko scaffold: n1c(scc1-c2ccccc2)-c3ccccc3

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.

7975962#31370
24824567#49114
Cc1ccc(c(C)c1)c1csc(n1)c1ccc(Cl)cc1#154888
CC(C)(C)c1ccc(cc1)c1scc(n1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C#154929
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c1csc(n1)c1ccc(Cl)cc1#154930

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.261; 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 · 24832468