Molecule card · MolClass #34393

49665172

49665172: 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: 49665172Antifungal Pump Inhibitors · compound_name
MolClass ID: 34393
InChIKey: BKRXQWHGMCMFGE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc3c(c1)c(C=Cc2cc[n+](C)cc2)cn3(C)
Standard InChI: InChI=1S/C18H19N2O/c1-19-10-8-14(9-11-19)4-5-15-13-20(2)18-7-6-16(21-3)12-17(15)18/h4-13H,1-3H3/q+1
Stored Murcko scaffold: c1ccc2c(C=Cc3cc[nH+]cc3)c[nH]c2c1

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.

3573012#14503
49667132#34382
49667162#34383
49667041#34384
49665159#34394
49665155#34395
49665039#34396
49647281#34410
47204480#34465
47204346#34467
17509765#35025
17431703#35136

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.124; 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 · 49665172