Structure of molecule 34723

Molecule card · MolClass #34723

24780792

24780792: 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
24780792Antifungal Pump Inhibitors · compound_name
MolClass ID
34723
InChIKey
WRFNFMUNJVHPGT-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c2c(C)c1C(=O)N3C=C(C=C(C3(=Nc1s2))SCC(=O)O)C(=O)c4ccccc4(O)
Standard InChI
InChI=1S/C23H18N2O7S2/c1-3-32-23(31)19-11(2)17-21(34-19)24-20-15(33-10-16(27)28)8-12(9-25(20)22(17)30)18(29)13-6-4-5-7-14(13)26/h4-9,26H,3,10H2,1-2H3,(H,27,28)
Stored Murcko scaffold
N=1c2sccc2[CH]N3C=C(C=CC13)[CH]c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
187.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
498.531 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.386
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 · 24780792