Structure of molecule 28694

Molecule card · MolClass #28694

17513251

17513251: 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
17513251Antifungal Pump Inhibitors · compound_name
MolClass ID
28694
InChIKey
UIBLFRHVYFRGFW-QPEQYQDCSA-N
Canonical SMILES
Cc2ccc3OC(=O)C(C=C(O)c1c(C)nc(C)s1)=Nc3(c2)
Standard InChI
InChI=1S/C16H14N2O3S/c1-8-4-5-14-11(6-8)18-12(16(20)21-14)7-13(19)15-9(2)17-10(3)22-15/h4-7,19H,1-3H3/b13-7-
Stored Murcko scaffold
n1csc(c1)C=CC2=Nc3ccccc3O[CH]2

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
4
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
100.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.361 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.008
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 · 17513251