Molecule card · MolClass #28593

856570

856570: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 856570Antifungal Pump Inhibitors · compound_name
856570Mitochondrial Fusion · compound_name
MolClass ID: 28593
InChIKey: INRXNLLLMSJJIE-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)nc(c1(C#N))SCC(N)=O
Standard InChI: InChI=1S/C9H9N3O2S/c1-5-2-8(14)12-9(6(5)3-10)15-4-7(11)13/h2H,4H2,1H3,(H2,11,13)(H,12,14)
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.253 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.472; 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.

Antifungal Pump Inhibitors
Dataset #18 · 856570
Mitochondrial Fusion
Dataset #19 · 856570