Structure of molecule 26427

Molecule card · MolClass #26427

24826750

24826750: 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
24826750Antifungal Pump Inhibitors · compound_name
MolClass ID
26427
InChIKey
ZKFBRJUUZAVMFD-UHFFFAOYSA-O
Canonical SMILES
C=CCNc1[n+](CC=C)c(cs1)c2ccccc2
Standard InChI
InChI=1S/C15H16N2S/c1-3-10-16-15-17(11-4-2)14(12-18-15)13-8-6-5-7-9-13/h3-9,12H,1-2,10-11H2/p+1
Stored Murcko scaffold
s1c[nH+]c(c1)-c2ccccc2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
44.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
257.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.346
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24826750