Molecule card · MolClass #34554

24839065

24839065: 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: 24839065Antifungal Pump Inhibitors · compound_name
MolClass ID: 34554
InChIKey: VHPMEBGRZGDGGE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c5nc(Cn2c4cnccc4(nc2SCc3cccc(F)c3))c(C)o5
Standard InChI: InChI=1S/C26H23FN4O3S/c1-16-21(29-25(34-16)18-7-8-23(32-2)24(12-18)33-3)14-31-22-13-28-10-9-20(22)30-26(31)35-15-17-5-4-6-19(27)11-17/h4-13H,14-15H2,1-3H3
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)Cc4nc(oc4)-c5ccccc5

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.

14738309#35266
14731757#45628

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.342; 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 · 24839065