Molecule card · MolClass #42236

24835034

24835034: 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: 24835034Mitochondrial Fusion · compound_name
MolClass ID: 42236
InChIKey: KZOBIVWPAVICID-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1(O))SCC(=O)O
Standard InChI: InChI=1S/C11H10N2O5S/c1-2-18-11(17)7-3-6(4-12)10(13-9(7)16)19-5-8(14)15/h3H,2,5H2,1H3,(H,13,16)(H,14,15)
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 145.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.551; 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 · 24835034