Molecule card · MolClass #34936

22400782

22400782: 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: 22400782Antifungal Pump Inhibitors · compound_name
MolClass ID: 34936
InChIKey: CJUFYVVSQAQGNF-RITPCOANSA-N
Canonical SMILES: NC(NNC(=O)C1CCCCC1(C(=O)O))=S
Standard InChI: InChI=1S/C9H15N3O3S/c10-9(16)12-11-7(13)5-3-1-2-4-6(5)8(14)15/h5-6H,1-4H2,(H,11,13)(H,14,15)(H3,10,12,16)/t5-,6+/m1/s1
Stored Murcko scaffold: C1CCCCC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.4; 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 · 22400782