Molecule card · MolClass #33732

49649222

49649222: 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: 49649222Antifungal Pump Inhibitors · compound_name
MolClass ID: 33732
InChIKey: LOCUQMJBPTVAKP-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)Nc2c3CS(=O)(=O)Cc3(nn2(c1ccccc1(C)))
Standard InChI: InChI=1S/C16H19N3O3S/c1-10(2)16(20)17-15-12-8-23(21,22)9-13(12)18-19(15)14-7-5-4-6-11(14)3/h4-7,10H,8-9H2,1-3H3,(H,17,20)
Stored Murcko scaffold: n1c2c(cn1-c3ccccc3)CSC2

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.

1175664#15692
4248972#28353
49677794#29617
7971441#47984
CCC(CC)C(=O)Nc1n(nc2CS(=O)(=O)Cc21)c1ccc(Cl)cc1#151714

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.527; 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 · 49649222