Molecule card · MolClass #33948

17385862

17385862: 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: 17385862Antifungal Pump Inhibitors · compound_name
MolClass ID: 33948
InChIKey: OVHWBXWVNXMPKX-FOKLQQMPSA-N
Canonical SMILES: COc3cc(ccc3(N=Cc1c(C)nn(c1(O))c2ccc(C)cc2(C)))SC#N
Standard InChI: InChI=1S/C21H20N4O2S/c1-13-5-8-19(14(2)9-13)25-21(26)17(15(3)24-25)11-23-18-7-6-16(28-12-22)10-20(18)27-4/h5-11,26H,1-4H3/b23-11+
Stored Murcko scaffold: N(=Cc1cnn(c1)-c2ccccc2)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.

24822146#42966
17507929#50578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.258; 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 · 17385862