Molecule card · MolClass #34296

49720807

49720807: 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: 49720807Antifungal Pump Inhibitors · compound_name
MolClass ID: 34296
InChIKey: NWGZTYBDGHMAFP-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc2N=C3CCCCCN3(C(=O)c2(c1)))c4cc(ccc4(F))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H17FN4O4/c21-16-7-6-13(25(28)29)11-14(16)19(26)22-12-5-8-17-15(10-12)20(27)24-9-3-1-2-4-18(24)23-17/h5-8,10-11H,1-4,9H2,(H,22,26)
Stored Murcko scaffold: N=1c2ccc(cc2[CH]N3C1CCCCC3)N[CH]c4ccccc4

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: 5; 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: 104.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.793; 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 · 49720807