Molecule card · MolClass #28000

56322802

56322802: 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: 56322802Antifungal Pump Inhibitors · compound_name
MolClass ID: 28000
InChIKey: CZWCKYRVOZZJNM-USOAJAOKSA-M
Canonical SMILES: CC34(CCC2C(CC=C1CC(CCC12(C))OS(=O)(=O)[O-])C4(CCC3(=O)))
Standard InChI: InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1
Stored Murcko scaffold: C1=C2CCCCC2C3CCC4[CH]CCC4C3C1

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.

Dehydroisoandosterone 3-acetate#1923
53-43-0#3770
53-43-0#8934
24867493#9367
16759247#9398
JFD 01755#80483
CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1#155090

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.738; 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 · 56322802