Molecule card · MolClass #32494

24811066

24811066: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24811066Antifungal Pump Inhibitors · compound_name
MolClass ID: 32494
InChIKey: DBAGEBFGKIAXIJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1C(CC)NC(NC1(C)(O))=S
Standard InChI: InChI=1S/C10H18N2O3S/c1-4-6-7(8(13)15-5-2)10(3,14)12-9(16)11-6/h6-7,14H,4-5H2,1-3H3,(H2,11,12,16)
Stored Murcko scaffold: [CH]1NCCCN1

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.

ZINC16949112#23745
26658853#25847
22412457#26941

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.056; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24811066