Molecule card · MolClass #31250

856656

856656: 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: 856656Antifungal Pump Inhibitors · compound_name
MolClass ID: 31250
InChIKey: NNJJJLNEZYAGCG-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)CSC=1NC(C)=CC(C=1(C#N))c2cccs2
Standard InChI: InChI=1S/C17H21N3OS2/c1-4-20(5-2)16(21)11-23-17-14(10-18)13(9-12(3)19-17)15-7-6-8-22-15/h6-9,13,19H,4-5,11H2,1-3H3
Stored Murcko scaffold: s1cccc1C2C=CNC=C2

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.

1979743#17060
14734864#42663

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.254; 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 · 856656