Molecule card · MolClass #50810

17431538

17431538: 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: 17431538Mitochondrial Fusion · compound_name
MolClass ID: 50810
InChIKey: KOKJHNLVAHSLKW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(NC(NC(=O)c1ccccc1)=S)c4ccccc4(CC23(CCCC2))
Standard InChI: InChI=1S/C25H26N2O3S/c1-2-30-23(29)20-21(26-24(31)27-22(28)17-10-4-3-5-11-17)19-13-7-6-12-18(19)16-25(20)14-8-9-15-25/h3-7,10-13H,2,8-9,14-16H2,1H3,(H2,26,27,28,31)
Stored Murcko scaffold: c1ccc(cc1)[CH]N[CH]NC2=CC3(Cc4ccccc24)CCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.612; 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 · 17431538