Molecule card · MolClass #44727

4265601

4265601: 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: 4265601Mitochondrial Fusion · compound_name
MolClass ID: 44727
InChIKey: ILFHJGORBRMWSE-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(CC(=O)O)c(c1ccccc1)s2
Standard InChI: InChI=1S/C12H11NO2S/c1-8-13-10(7-11(14)15)12(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
Stored Murcko scaffold: n1csc(c1)-c2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 233.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.769; 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 · 4265601