Molecule card · MolClass #27782

49679483

49679483: 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: 49679483Antifungal Pump Inhibitors · compound_name
MolClass ID: 27782
InChIKey: BEFVEUSSUSIBBH-UHFFFAOYSA-N
Canonical SMILES: N#Cc2cc(Nc1c(N)ncnc1(O))c(cc2(C#N))[N+](=O)[O-]
Standard InChI: InChI=1S/C12H7N7O3/c13-3-6-1-8(9(19(21)22)2-7(6)4-14)18-10-11(15)16-5-17-12(10)20/h1-2,5,18H,(H3,15,16,17,20)
Stored Murcko scaffold: n1cncc(c1)Nc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 174.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.799; 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 · 49679483