Molecule card · MolClass #32551

49675285

49675285: 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: 49675285Antifungal Pump Inhibitors · compound_name
MolClass ID: 32551
InChIKey: ZFXJWISRCPXSTL-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(cc(C)c2(CCNC(=O)c1ccc[n+]([O-])c1))C(C)(C)C
Standard InChI: InChI=1S/C20H26N2O2/c1-14-11-17(20(3,4)5)12-15(2)18(14)8-9-21-19(23)16-7-6-10-22(24)13-16/h6-7,10-13H,8-9H2,1-5H3,(H,21,23)
Stored Murcko scaffold: c1ccc(cc1)CCN[CH]c2ccc[nH+]c2

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: 2; 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: 56.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.299; 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 · 49675285