Molecule card · MolClass #52549

17387327

17387327: 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: 17387327Mitochondrial Fusion · compound_name
MolClass ID: 52549
InChIKey: CLBLKMZGYXJFIP-UHFFFAOYSA-N
Canonical SMILES: FC(F)Oc1ccc(cc1Cl)NC(NCc2ccccc2)=S
Standard InChI: InChI=1S/C15H13ClF2N2OS/c16-12-8-11(6-7-13(12)21-14(17)18)20-15(22)19-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H2,19,20,22)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCc2ccccc2

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.

N-benzyl-N'-(3,4-dichlorophenyl)thiourea#2362
22415894#34793
24839238#49050
24834524#49326
24796967#49488
24796848#49489
24835343#49495
24793378#49566
24793907#49568
24793507#49589
24791184#49612
24828381#49792
22415750#49862
24780960#49942
22410323#49953
22410081#49984
17516364#50346
17506416#50666
S 03789#81233

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.793 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.652; 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 · 17387327