Molecule card · MolClass #45103

4241544

4241544: 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: 4241544Mitochondrial Fusion · compound_name
MolClass ID: 45103
InChIKey: JSUBQMSCJZKHGE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c4nc(Cn3c(cc2ccsc23)C(=O)OC)c(C)o4
Standard InChI: InChI=1S/C20H18N2O4S/c1-12-16(21-18(26-12)13-4-6-15(24-2)7-5-13)11-22-17(20(23)25-3)10-14-8-9-27-19(14)22/h4-10H,11H2,1-3H3
Stored Murcko scaffold: n1c(occ1Cn2ccc3ccsc32)-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.

14738244#44574
14738245#44575

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.743; 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 · 4241544