Structure of molecule 26935

Molecule card · MolClass #26935

3715460

3715460: 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
3715460Antifungal Pump Inhibitors · compound_name
MolClass ID
26935
InChIKey
GDUFNFVJXGKNQI-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(o1)c2csc3N=C(C)N(C(=O)c23)n4c(C)ccc4(C)
Standard InChI
InChI=1S/C18H17N3O2S/c1-10-5-6-11(2)20(10)21-13(4)19-17-16(18(21)22)14(9-24-17)15-8-7-12(3)23-15/h5-9H,1-4H3
Stored Murcko scaffold
N1=CN([CH]c2c1scc2-c3occc3)n4cccc4

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
3
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
78.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.413 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.101
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 · 3715460