Molecule card · MolClass #33405

22400530

22400530: 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: 22400530Antifungal Pump Inhibitors · compound_name
MolClass ID: 33405
InChIKey: HLGMZJDUYJGODL-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C3=C(C1)N4c5ccccc5(C(N)=NC4(=C(C#N)C3(c2cccc(c2)Cl))))
Standard InChI: InChI=1S/C25H21ClN4O/c1-25(2)11-19-22(20(31)12-25)21(14-6-5-7-15(26)10-14)17(13-27)24-29-23(28)16-8-3-4-9-18(16)30(19)24/h3-10,21H,11-12H2,1-2H3,(H2,28,29)
Stored Murcko scaffold: N1=Cc2ccccc2N3C1=CC(c4ccccc4)C=5[CH]CCCC53

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.

3118003#16252
22400532#48071

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.473; 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 · 22400530