Molecule card · MolClass #33354

26726050

26726050: 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: 26726050Antifungal Pump Inhibitors · compound_name
MolClass ID: 33354
InChIKey: BMYKKKXEWQOWJD-UHFFFAOYSA-O
Canonical SMILES: COc1ccc(cc1)C[n+]7c2cc(ccc2n(CCCn4c5ccc(cc5(nc4(c3ccc(F)cc3)))C(F)(F)F)c7(c6ccc(cc6)OC))C(=O)O
Standard InChI: InChI=1S/C40H32F4N4O4/c1-51-31-14-4-25(5-15-31)24-48-36-22-28(39(49)50)10-18-35(36)47(38(48)27-8-16-32(52-2)17-9-27)21-3-20-46-34-19-11-29(40(42,43)44)23-33(34)45-37(46)26-6-12-30(41)13-7-26/h4-19,22-23H,3,20-21,24H2,1-2H3/p+1
Stored Murcko scaffold: n1c2ccccc2n(c1-c3ccccc3)CCCn4c5ccccc5[n+](c4-c6ccccc6)Cc7ccccc7

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 709.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.149; 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 · 26726050