Molecule card · MolClass #35434

4245105

4245105: 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: 4245105Antifungal Pump Inhibitors · compound_name
MolClass ID: 35434
InChIKey: XGQXTEIQMSXMJF-UHFFFAOYSA-N
Canonical SMILES: Cc2nc3c(cnn3(c(O)c2(Cc1ccccc1(F))))C(=O)NCc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C23H19FN4O4/c1-13-16(9-15-4-2-3-5-18(15)24)23(30)28-21(27-13)17(11-26-28)22(29)25-10-14-6-7-19-20(8-14)32-12-31-19/h2-8,11,30H,9-10,12H2,1H3,(H,25,29)
Stored Murcko scaffold: n1cc(cn2ncc([CH]NCc3ccc4OCOc4c3)c12)Cc5ccccc5

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.

Cc1ccc(C)c(CC2C(C)=Nc3n(ncc3C(=O)NCc3ccc4OCOc4c3)C=2C)c1#151728

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.614; 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 · 4245105