Molecule card · MolClass #34947

17516920

17516920: 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: 17516920Antifungal Pump Inhibitors · compound_name
MolClass ID: 34947
InChIKey: OZBSSASZKVCASJ-NBVRZTHBSA-N
Canonical SMILES: CN(c1ccccc1)c4ccc(C=C(C#N)c3nnc2CCCCCn23)cc4[N+](=O)[O-]
Standard InChI: InChI=1S/C23H22N6O2/c1-27(19-8-4-2-5-9-19)20-12-11-17(15-21(20)29(30)31)14-18(16-24)23-26-25-22-10-6-3-7-13-28(22)23/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3/b18-14+
Stored Murcko scaffold: n1nc2n(c1C=Cc3ccc(cc3)Nc4ccccc4)CCCCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.592; 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 · 17516920