Molecule card · MolClass #26059

49672882

49672882: 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: 49672882Antifungal Pump Inhibitors · compound_name
MolClass ID: 26059
InChIKey: VQHUAVVKXJVLAS-SDQBBNPISA-N
Canonical SMILES: CCOc1cc(ccc1(O))C=Nn2nnnc2(N)
Standard InChI: InChI=1S/C10H12N6O2/c1-2-18-9-5-7(3-4-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)/b12-6-
Stored Murcko scaffold: n1ncn(n1)N=Cc2ccccc2

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.

1913409#11385
1913411#11389
1913404#15880
47201001#26588
4240957#36754
4246315#36785
4241171#38435
17409112#38831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.242 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.064; 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 · 49672882