Molecule card · MolClass #33305

49665041

49665041: 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: 49665041Antifungal Pump Inhibitors · compound_name
MolClass ID: 33305
InChIKey: QFYIRIKOYQAITC-UHFFFAOYSA-N
Canonical SMILES: CCCn3c1ccc(F)cc1c2nnc(nc23)SCCN4CCOCC4
Standard InChI: InChI=1S/C18H22FN5OS/c1-2-5-24-15-4-3-13(19)12-14(15)16-17(24)20-18(22-21-16)26-11-8-23-6-9-25-10-7-23/h3-4,12H,2,5-11H2,1H3
Stored Murcko scaffold: n1nc2c(nc1SCCN3CCOCC3)[nH]c4ccccc24

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.

844063#28362
844063#38946
24838564#39062

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.69; 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 · 49665041