Molecule card · MolClass #48609

22402557

22402557: 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: 22402557Mitochondrial Fusion · compound_name
MolClass ID: 48609
InChIKey: VJSXQLSQRFNGLH-BZZOAKBMSA-N
Canonical SMILES: Cc4ccc5nc(c1ccc(cc1)N3C2CS(=O)(=O)CC2SC3(=NC(=O)CCC(=O)O))sc5(c4)
Standard InChI: InChI=1S/C23H21N3O5S3/c1-13-2-7-16-18(10-13)32-22(24-16)14-3-5-15(6-4-14)26-17-11-34(30,31)12-19(17)33-23(26)25-20(27)8-9-21(28)29/h2-7,10,17,19H,8-9,11-12H2,1H3,(H,28,29)/b25-23-
Stored Murcko scaffold: n1c(sc2ccccc12)-c3ccc(cc3)N4[CH]SC5CSCC45

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.

22401506#45085
22401465#48877

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.52; 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 · 22402557