Molecule card · MolClass #32055

22414017

22414017: 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: 22414017Antifungal Pump Inhibitors · compound_name
MolClass ID: 32055
InChIKey: DOUKNSWNLIXRMW-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C2=C(C1)OC(N)=C(C2c3cccs3)[N+](=O)[O-])
Standard InChI: InChI=1S/C15H16N2O4S/c1-15(2)6-8(18)11-9(7-15)21-14(16)13(17(19)20)12(11)10-4-3-5-22-10/h3-5,12H,6-7,16H2,1-2H3
Stored Murcko scaffold: O1C=CC(c2sccc2)C=3[CH]CCCC13

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.

1973957#16211
24809905#30643
24804384#39718
COC(=O)C1C(c2sccc2)C2C(=O)CCCC=2OC=1N#151117
CCOC(=O)C1C(c2sc(C)c(Br)c2)C2C(=O)CCCC=2OC=1N#153582

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.993; 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 · 22414017