Structure of molecule 26157

Molecule card · MolClass #26157

85148384

85148384: 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
85148384Antifungal Pump Inhibitors · compound_name
MolClass ID
26157
InChIKey
VQADZLXWDWAZTP-MCDZGGTQSA-M
Canonical SMILES
CC1(C)(OC2C(COS(=O)(=O)O[K])OC(C2(O1))n3c4nc(N)nc(O)c4(nc3S))
Standard InChI
InChI=1S/C13H17N5O8S2.K/c1-13(2)25-6-4(3-23-28(20,21)22)24-10(7(6)26-13)18-8-5(15-12(18)27)9(19)17-11(14)16-8;/h4,6-7,10H,3H2,1-2H3,(H,15,27)(H,20,21,22)(H3,14,16,17,19);/q;+1/p-1/t4-,6-,7-,10-;/m1./s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OCC4OCOC34)c1

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
217.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
473.526 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.02
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 · 85148384