Molecule card · MolClass #28738

24812063

24812063: 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: 24812063Antifungal Pump Inhibitors · compound_name
MolClass ID: 28738
InChIKey: CFIAQBPIOTUCGK-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c5nn(c1ccc2OCCOc2(c1))[n+]([O-])c5(NC3CCN(CC3)Cc4ccccc4)
Standard InChI: InChI=1S/C22H24N6O5/c29-27-21(23-17-8-10-25(11-9-17)15-16-4-2-1-3-5-16)22(28(30)31)24-26(27)18-6-7-19-20(14-18)33-13-12-32-19/h1-7,14,17,23H,8-13,15H2
Stored Murcko scaffold: n1cc(NC2CCN(Cc3ccccc3)CC2)[nH+]n1-c4ccc5OCCOc5c4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.563; 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 · 24812063