Molecule card · MolClass #30603

4262160

4262160: 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: 4262160Antifungal Pump Inhibitors · compound_name
MolClass ID: 30603
InChIKey: GRUQHCUGUXJBLD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C(=O)OCC)Sc2nnc3c1ccccc1n(CC)c3(n2)
Standard InChI: InChI=1S/C18H20N4O4S/c1-4-22-12-10-8-7-9-11(12)13-15(22)19-18(21-20-13)27-14(16(23)25-5-2)17(24)26-6-3/h7-10,14H,4-6H2,1-3H3
Stored Murcko scaffold: n1nc2c(nc1)[nH]c3ccccc23

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.13; 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 · 4262160