Molecule card · MolClass #31974

24811137

24811137: 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: 24811137Antifungal Pump Inhibitors · compound_name
MolClass ID: 31974
InChIKey: QCGYEFHYQACXPY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCC1OC(C(OC(C)=O)C1(OC(C)=O))N3N=CC(=O)N(Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3
Stored Murcko scaffold: N1=C[CH]N([CH]N1C2OCCC2)Cc3ccccc3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.266; 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 · 24811137