Molecule card · MolClass #34884

22407194

22407194: 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: 22407194Antifungal Pump Inhibitors · compound_name
MolClass ID: 34884
InChIKey: RLNDFWXYRVKAAN-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(C(=O)OCC(=O)Nc1cccc(c1)Cl)N2C(=O)C3CC=CCC3(C2(=O))
Standard InChI: InChI=1S/C22H25ClN2O5/c1-13(2)10-18(25-20(27)16-8-3-4-9-17(16)21(25)28)22(29)30-12-19(26)24-15-7-5-6-14(23)11-15/h3-7,11,13,16-18H,8-10,12H2,1-2H3,(H,24,26)
Stored Murcko scaffold: O([CH]CN1[CH]C2CC=CCC2[CH]1)C[CH]Nc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.064; 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 · 22407194