Molecule card · MolClass #31168

49648310

49648310: 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: 49648310Antifungal Pump Inhibitors · compound_name
MolClass ID: 31168
InChIKey: LCVOALAXYDXRJH-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1Cc2c(C#N)c(nc(c2(CO1))N3CCOCC3)SC
Standard InChI: InChI=1S/C17H23N3O2S/c1-11(2)15-8-12-13(9-18)17(23-3)19-16(14(12)10-22-15)20-4-6-21-7-5-20/h11,15H,4-8,10H2,1-3H3
Stored Murcko scaffold: n1ccc2c(c1N3CCOCC3)COCC2

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.

1420023#15839
4850-0235#24538

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.65; 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 · 49648310