Molecule card · MolClass #33602

17406790

17406790: 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: 17406790Antifungal Pump Inhibitors · compound_name
MolClass ID: 33602
InChIKey: NIGFDIXXONBVBS-UHFFFAOYSA-N
Canonical SMILES: CC2=Nc1c(ccs1)C(=O)N2c3cccc(c3)Cl
Standard InChI: InChI=1S/C13H9ClN2OS/c1-8-15-12-11(5-6-18-12)13(17)16(8)10-4-2-3-9(14)7-10/h2-7H,1H3
Stored Murcko scaffold: N1=CN([CH]c2ccsc12)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.

24796591#32251
17406947#38858
17406884#38867

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.743 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.923; 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 · 17406790