Molecule card · MolClass #25628

26665729

26665729: 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: 26665729Antifungal Pump Inhibitors · compound_name
MolClass ID: 25628
InChIKey: XUFZCDNDAPCEKP-UHFFFAOYSA-N
Canonical SMILES: O=C(O)CC1OCC=C4CN2CCC35(C6=CC(=O)C(O)=C(C6(=NC5(C1C4(CC23))))[N+](=O)[O-])
Standard InChI: InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,28H,2-5,7-8H2,(H,26,27)
Stored Murcko scaffold: N1=c2ccccc2C34CCN5CC6=CCOCC(C13)C6CC54

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.491; 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 · 26665729