Molecule card · MolClass #28656

26658833

26658833: 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: 26658833Antifungal Pump Inhibitors · compound_name
MolClass ID: 28656
InChIKey: YDHDGMFTIJVYJZ-VXLYETTFSA-N
Canonical SMILES: CCOc1cc(ccc1(O))C=NNc2nn4cnnc4(c3ccccc23)
Standard InChI: InChI=1S/C18H16N6O2/c1-2-26-16-9-12(7-8-15(16)25)10-19-21-17-13-5-3-4-6-14(13)18-22-20-11-24(18)23-17/h3-11,25H,2H2,1H3,(H,21,23)/b19-10+
Stored Murcko scaffold: n1nc2c3ccccc3c(nn2c1)NN=Cc4ccccc4

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.

17401576#36431
17401910#39153

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.307; 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 · 26658833