Molecule card · MolClass #49984

22410081

22410081: 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: 22410081Mitochondrial Fusion · compound_name
MolClass ID: 49984
InChIKey: ROQMHVNDXNSVSQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)c2ccccc2(NC(NC(C)c1ccccc1)=S)
Standard InChI: InChI=1S/C18H22N2S/c1-13(2)16-11-7-8-12-17(16)20-18(21)19-14(3)15-9-5-4-6-10-15/h4-14H,1-3H3,(H2,19,20,21)
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
17516364#50346
17506416#50666
17387327#52549
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.121; 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 · 22410081