Structure of molecule 34667

Molecule card · MolClass #34667

24806263

24806263: 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
24806263Antifungal Pump Inhibitors · compound_name
MolClass ID
34667
InChIKey
HHXJDHWPPOVQFY-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)c2csc(n2)N3CCN(CC3)C(NCCCN4CCOCC4)=S
Standard InChI
InChI=1S/C21H29N5OS2/c28-20(22-7-4-8-24-13-15-27-16-14-24)25-9-11-26(12-10-25)21-23-19(17-29-21)18-5-2-1-3-6-18/h1-3,5-6,17H,4,7-16H2,(H,22,28)
Stored Murcko scaffold
n1c(scc1-c2ccccc2)N3CCN([CH]NCCCN4CCOCC4)CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
104.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
431.621 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.386
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 · 24806263