Molecule card · MolClass #32152

24821128

24821128: 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: 24821128Antifungal Pump Inhibitors · compound_name
MolClass ID: 32152
InChIKey: VDCYMNQOQGTHEO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cnn(c1ccccc1)c2n3cccc3(C(=O)C(=O)N(CC)CC)
Standard InChI: InChI=1S/C22H24N4O4/c1-4-24(5-2)21(28)19(27)18-13-10-14-25(18)20-17(22(29)30-6-3)15-23-26(20)16-11-8-7-9-12-16/h7-15H,4-6H2,1-3H3
Stored Murcko scaffold: n1ccc(-n2cccc2)n1-c3ccccc3

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.

2069691#15579
17409768#28431
4250754#28783
14733676#30403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 86.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.619; 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 · 24821128