Molecule card · MolClass #33918

24785478

24785478: 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: 24785478Antifungal Pump Inhibitors · compound_name
MolClass ID: 33918
InChIKey: DMBUKPASTZSSQC-MDZDMXLPSA-N
Canonical SMILES: C=CCOC(=O)C3=C(C)N=C1N(C(=O)CCS1)C3(C=Cc2ccccc2(OC))
Standard InChI: InChI=1S/C21H22N2O4S/c1-4-12-27-20(25)19-14(2)22-21-23(18(24)11-13-28-21)16(19)10-9-15-7-5-6-8-17(15)26-3/h4-10,16H,1,11-13H2,2-3H3/b10-9+
Stored Murcko scaffold: N=1C=CC(C=Cc2ccccc2)N3[CH]CCSC13

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.

3025740#18046
24787710#46920
851693#48255
14741333#48754

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.62; 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 · 24785478