Molecule card · MolClass #32941

47203388

47203388: 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: 47203388Antifungal Pump Inhibitors · compound_name
MolClass ID: 32941
InChIKey: GAFFBJRAVSNRGF-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(O)ccc3(Nc1nc(cs1)c2c(C)nc(C)s2)
Standard InChI: InChI=1S/C15H15N3OS2/c1-8-6-11(19)4-5-12(8)17-15-18-13(7-20-15)14-9(2)16-10(3)21-14/h4-7,19H,1-3H3,(H,17,18)
Stored Murcko scaffold: n1csc(c1)-c2nc(sc2)Nc3ccccc3

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.

3144344#10220
2866410#10327
973077#10593
654122#10989
651724#11026
1642178#15819
17407393#51116

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 114.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.496; 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 · 47203388