Molecule card · MolClass #38094

17408106

17408106: 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: 17408106Mitochondrial Fusion · compound_name
MolClass ID: 38094
InChIKey: QQMVXUYSDBXPIN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccsc1C5Nc3ccc2ncccc2c3C=4CCCC(=O)C=45
Standard InChI: InChI=1S/C21H18N2OS/c1-12-9-11-25-21(12)20-19-14(4-2-6-17(19)24)18-13-5-3-10-22-15(13)7-8-16(18)23-20/h3,5,7-11,20,23H,2,4,6H2,1H3
Stored Murcko scaffold: n1cccc2c1ccc3NC(c4sccc4)C=5[CH]CCCC5c32

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.

17409212#37605
17508732#38751
17407521#39802

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; 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 · 17408106