Molecule card · MolClass #31484

4240669

4240669: 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: 4240669Antifungal Pump Inhibitors · compound_name
MolClass ID: 31484
InChIKey: QGSJABAKNUXEDA-BUHFOSPRSA-N
Canonical SMILES: CCN2C(C)=CSC2(=NC(=O)c1ccccc1)
Standard InChI: InChI=1S/C13H14N2OS/c1-3-15-10(2)9-17-13(15)14-12(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b14-13+
Stored Murcko scaffold: N([CH]c1ccccc1)=C2SC=CN2

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.

1983535#18327
49822280#29971
49669068#33035

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.833; 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 · 4240669