Molecule card · MolClass #35263

14738546

14738546: 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: 14738546Antifungal Pump Inhibitors · compound_name
MolClass ID: 35263
InChIKey: GFZXNAVXOBNLPH-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(ccc1(OC))C3C4=C(O)CCCC4(=Nc2nc(nn23)C(=O)OC)
Standard InChI: InChI=1S/C20H22N4O5/c1-4-29-15-10-11(8-9-14(15)27-2)17-16-12(6-5-7-13(16)25)21-20-22-18(19(26)28-3)23-24(17)20/h8-10,17,25H,4-7H2,1-3H3
Stored Murcko scaffold: n1cnn2c1N=C3C(=CCCC3)C2c4ccccc4

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.

4242997#35744
865537#35979
866029#36102
4241394#36745
7965730#37014

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 108.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.724; 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 · 14738546