Molecule card · MolClass #33821

26664426

26664426: 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: 26664426Antifungal Pump Inhibitors · compound_name
MolClass ID: 33821
InChIKey: HJYNXQLPHAIUGN-UHFFFAOYSA-N
Canonical SMILES: CCCOc3nc(nc2c3(cnn2(c1ccccc1)))SCCC
Standard InChI: InChI=1S/C17H20N4OS/c1-3-10-22-16-14-12-18-21(13-8-6-5-7-9-13)15(14)19-17(20-16)23-11-4-2/h5-9,12H,3-4,10-11H2,1-2H3
Stored Murcko scaffold: n1cnc2c(c1)cnn2-c3ccccc3

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.

2068447#14669
1334198#14714
1987554#14995
2061126#16036
26664407#26367
7971020#27131
49679355#30749
26664425#32104
24787663#32354
49665439#32418
17516967#33061
4247693#33168
7970969#33669
24797513#47529
4241300#52212

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.925; 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 · 26664426