Molecule card · MolClass #28841

24828698

24828698: 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: 24828698Antifungal Pump Inhibitors · compound_name
MolClass ID: 28841
InChIKey: QNFQNOHNOVRSAC-MDWZMJQESA-N
Canonical SMILES: Cn2cccc2(C=NNC(=O)c1ccc[n+]([O-])c1)
Standard InChI: InChI=1S/C12H12N4O2/c1-15-6-3-5-11(15)8-13-14-12(17)10-4-2-7-16(18)9-10/h2-9H,1H3,(H,14,17)/b13-8+
Stored Murcko scaffold: N(=Cc1ccc[nH]1)N[CH]c2ccc[nH+]c2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.421; 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 · 24828698