Molecule card · MolClass #33822

47201031

47201031: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 47201031Antifungal Pump Inhibitors · compound_name
MolClass ID: 33822
InChIKey: QZKUTISYFKZPGN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N(C)c1ccc(cc1)N=NC2C(C)=NN(C(N)=S)C2(=O)
Standard InChI: InChI=1S/C14H16N6O2S/c1-8-12(13(22)20(18-8)14(15)23)17-16-10-4-6-11(7-5-10)19(3)9(2)21/h4-7,12H,1-3H3,(H2,15,23)
Stored Murcko scaffold: [N]1N=CC(N=Nc2ccccc2)[CH]1

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.

24817161#49208
17388248#51255
14727089#51823
14725553#51840

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 135.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.386; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 47201031