Molecule card · MolClass #29101

51089749

51089749: 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: 51089749Antifungal Pump Inhibitors · compound_name
MolClass ID: 29101
InChIKey: QOZDNUGOXUHAFC-UHFFFAOYSA-O
Canonical SMILES: Cc1cc(C)c(c(C)c1)S(=O)(=O)n3cc(C(C)C([N+])C(=O)O)c2ccccc23
Standard InChI: InChI=1S/C21H24N2O4S/c1-12-9-13(2)20(14(3)10-12)28(26,27)23-11-17(15(4)19(22)21(24)25)16-7-5-6-8-18(16)23/h5-11,15,19H,22H2,1-4H3,(H,24,25)/p+1
Stored Murcko scaffold: S(c1ccccc1)n2ccc3ccccc32

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.

14740983#45782
7975555#48296
AZM702#92686

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 112.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.796; 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 · 51089749