Molecule card · MolClass #28678

49678816

49678816: 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: 49678816Antifungal Pump Inhibitors · compound_name
MolClass ID: 28678
InChIKey: UAYWELHGTMJAGY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)Nc2cc(cc([n+]2([O-]))Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H11ClN4O4/c1-8(19)15-9-2-4-10(5-3-9)16-13-7-11(18(21)22)6-12(14)17(13)20/h2-7,16H,1H3,(H,15,19)
Stored Murcko scaffold: c1ccc(cc1)Nc2cccc[nH+]2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.704 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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 · 49678816