Molecule card · MolClass #33329

4241246

4241246: 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: 4241246Antifungal Pump Inhibitors · compound_name
MolClass ID: 33329
InChIKey: NJBMKKDRESGPFS-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)O)Sc2ccc3nnc(c1ccc(OC)c(c1)OC)n3(n2)
Standard InChI: InChI=1S/C17H18N4O4S/c1-4-13(17(22)23)26-15-8-7-14-18-19-16(21(14)20-15)10-5-6-11(24-2)12(9-10)25-3/h5-9,13H,4H2,1-3H3,(H,22,23)
Stored Murcko scaffold: n1nc(-c2ccccc2)n3ncccc13

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.

3032386#15113
14718759#28509

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 124.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.056; 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 · 4241246