Molecule card · MolClass #40472

17504000

17504000: 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: 17504000Mitochondrial Fusion · compound_name
MolClass ID: 40472
InChIKey: AQQWLZDKIOJRRN-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=S)SCC(=O)NC2=NC(=O)c1ccccc1S2
Standard InChI: InChI=1S/C15H17N3O2S3/c1-3-18(4-2)15(21)22-9-12(19)16-14-17-13(20)10-7-5-6-8-11(10)23-14/h5-8H,3-4,9H2,1-2H3,(H,16,17,19,20)
Stored Murcko scaffold: N1=CSc2ccccc2[CH]1

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.

26659263#26881
843769#37622

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 144.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.904; 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 · 17504000