Molecule card · MolClass #44231

17385789

17385789: 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: 17385789Mitochondrial Fusion · compound_name
MolClass ID: 44231
InChIKey: WDKFTCRFTLQEFF-LDADJPATSA-N
Canonical SMILES: Cc1cccc(c1)N3C(=O)C(=Cc2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(=O)NC3=S
Standard InChI: InChI=1S/C21H20N4O5S2/c1-14-5-3-6-15(11-14)25-20(27)18(19(26)23-21(25)31)12-16-7-8-17(30-16)13-24(10-4-9-22)32(2,28)29/h3,5-8,11-12H,4,10,13H2,1-2H3,(H,23,26,31)/b18-12+
Stored Murcko scaffold: o1cccc1C=C2[CH]N[CH]N([CH]2)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.

2277-0005#24638
47202381#34474

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.794; 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 · 17385789