Molecule card · MolClass #31513

49676558

49676558: 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: 49676558Antifungal Pump Inhibitors · compound_name
MolClass ID: 31513
InChIKey: PCHATRZYTQEWDT-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)CSc2nc(O)ncc2(C)
Standard InChI: InChI=1S/C13H14N2OS/c1-9-4-3-5-11(6-9)8-17-12-10(2)7-14-13(16)15-12/h3-7H,8H2,1-2H3,(H,14,15,16)
Stored Murcko scaffold: n1cnc(SCc2ccccc2)cc1

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.

241840#11183
1912108#17266
24834862#39639

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: 71.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.99; 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 · 49676558