Molecule card · MolClass #32803

7975773

7975773: 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: 7975773Antifungal Pump Inhibitors · compound_name
MolClass ID: 32803
InChIKey: KZCFKUWUMHYADZ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1nc(n(n1)c2ccccc2)S
Standard InChI: InChI=1S/C10H10N4OS/c1-7(15)11-9-12-10(16)14(13-9)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,12,13,15,16)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2

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.

651209#11036
1452532#15227
1911158#15290
2075243#15302
24805609#31532
17402142#31593
24821581#34614
24817799#36329
14730332#36952
17402411#37205
22415511#37303
17402115#37967
24819295#42192
24807205#42579
858647#43293
14729039#44001
24821526#45437
CSc1nn(c(N)n1)c1ccccc1#154551

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.431; 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 · 7975773