Molecule card · MolClass #27479

26658987

26658987: 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: 26658987Antifungal Pump Inhibitors · compound_name
MolClass ID: 27479
InChIKey: PYUACMLYLXROQH-UHFFFAOYSA-N
Canonical SMILES: CC(C)=NNc2nc1c(C(=O)N(C)C(=O)N1(C))n2(C)
Standard InChI: InChI=1S/C11H16N6O2/c1-6(2)13-14-10-12-8-7(15(10)3)9(18)17(5)11(19)16(8)4/h1-5H3,(H,12,14)
Stored Murcko scaffold: n1cnc2nc[nH]c2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.284 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.125; 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 · 26658987