Molecule card · MolClass #50869

17415475

17415475: 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: 17415475Mitochondrial Fusion · compound_name
MolClass ID: 50869
InChIKey: ADTLBIFDNHMORY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3CC(=NN3(C(=O)c2cccs2))c4ccccc4
Standard InChI: InChI=1S/C21H18N2O2S/c1-25-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-23(19)21(24)20-8-5-13-26-20/h2-13,19H,14H2,1H3
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1[CH]c4sccc4

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.

24792821#49548
24784709#49719
17412331#50997

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.479; 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 · 17415475