Molecule card · MolClass #28527

24779491

24779491: 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: 24779491Antifungal Pump Inhibitors · compound_name
MolClass ID: 28527
InChIKey: FVAXJZJQWNWNKB-UHFFFAOYSA-N
Canonical SMILES: Cc1csc(n1)NC(=O)CSC2=NN=CC(=O)N2(N)
Standard InChI: InChI=1S/C9H10N6O2S2/c1-5-3-18-8(12-5)13-6(16)4-19-9-14-11-2-7(17)15(9)10/h2-3H,4,10H2,1H3,(H,12,13,16)
Stored Murcko scaffold: n1nc(ncc1)SC[CH]Nc2nccs2

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.

24824216#37624
24816428#39231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.211; 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 · 24779491