Molecule card · MolClass #28668

47203798

47203798: 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: 47203798Antifungal Pump Inhibitors · compound_name
MolClass ID: 28668
InChIKey: NUGKGZGVNAINBW-UHFFFAOYSA-N
Canonical SMILES: CC2=NN(C(O)=C2(N=Nc1cccc(c1(C))[N+](=O)[O-]))C(N)=S
Standard InChI: InChI=1S/C12H12N6O3S/c1-6-8(4-3-5-9(6)18(20)21)14-15-10-7(2)16-17(11(10)19)12(13)22/h3-5,19H,1-2H3,(H2,13,22)
Stored Murcko scaffold: [N]1N=CC(N=Nc2ccccc2)=C1

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.

24780719#49800
22415094#49868
22414629#49869

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.414; 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 · 47203798