Molecule card · MolClass #50150

22405814

22405814: 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: 22405814Mitochondrial Fusion · compound_name
MolClass ID: 50150
InChIKey: WNWUONQKQFUUPO-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)NC(NCc2ccc(cc2Cl)Cl)=S
Standard InChI: InChI=1S/C14H18Cl2N2S/c15-11-7-6-10(13(16)8-11)9-17-14(19)18-12-4-2-1-3-5-12/h6-8,12H,1-5,9H2,(H2,17,18,19)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]NC2CCCCC2

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.

49825870#34451
24793023#49555
22405763#50149
22402850#50220

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.907; 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 · 22405814