Molecule card · MolClass #43517

24827903

24827903: 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: 24827903Mitochondrial Fusion · compound_name
MolClass ID: 43517
InChIKey: QWODJSOHOJVUOI-UHFFFAOYSA-N
Canonical SMILES: CC(c2nnc(n2(c1ccccc1))SCC(=O)Nc3cccnc3Cl)N(C)C
Standard InChI: InChI=1S/C19H21ClN6OS/c1-13(25(2)3)18-23-24-19(26(18)14-8-5-4-6-9-14)28-12-16(27)22-15-10-7-11-21-17(15)20/h4-11,13H,12H2,1-3H3,(H,22,27)
Stored Murcko scaffold: n1nc(SC[CH]Nc2cnccc2)n(c1)-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.

24827635#32833
24828102#48117

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.929 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.89; 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 · 24827903