Molecule card · MolClass #26928

49680094

49680094: 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: 49680094Antifungal Pump Inhibitors · compound_name
MolClass ID: 26928
InChIKey: SYVPIQIITOFGEJ-AWNIVKPZSA-N
Canonical SMILES: Oc2cccc(C=NNc1ccc(nn1)Cl)c2(O)
Standard InChI: InChI=1S/C11H9ClN4O2/c12-9-4-5-10(16-14-9)15-13-6-7-2-1-3-8(17)11(7)18/h1-6,17-18H,(H,15,16)/b13-6+
Stored Murcko scaffold: n1nc(ccc1)NN=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.

49671813#32352
24834520#39632

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.047; 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 · 49680094