Molecule card · MolClass #34173

57259771

57259771: 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: 57259771Antifungal Pump Inhibitors · compound_name
MolClass ID: 34173
InChIKey: BENVYBGFHFNXBS-UHFFFAOYSA-N
Canonical SMILES: CCN(Cc1nc(O)c2ccc(cc2(n1))Cl)C(=O)c3cccc(c3)OCc4c(C)noc4(C)
Standard InChI: InChI=1S/C24H23ClN4O4/c1-4-29(12-22-26-21-11-17(25)8-9-19(21)23(30)27-22)24(31)16-6-5-7-18(10-16)32-13-20-14(2)28-33-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,26,27,30)
Stored Murcko scaffold: n1occ(c1)COc2cccc([CH][N]Cc3ncc4ccccc4n3)c2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.918 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.516; 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 · 57259771