Molecule card · MolClass #34467

47204346

47204346: 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: 47204346Antifungal Pump Inhibitors · compound_name
MolClass ID: 34467
InChIKey: WEKCHQWIHXMXIP-UHFFFAOYSA-N
Canonical SMILES: C=CCn3c(C)c(C=Cc1cc[n+](C)cc1)c2ccccc23
Standard InChI: InChI=1S/C20H21N2/c1-4-13-22-16(2)18(19-7-5-6-8-20(19)22)10-9-17-11-14-21(3)15-12-17/h4-12,14-15H,1,13H2,2-3H3/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
49665172#34393
49665159#34394
49665155#34395
49665039#34396
49647281#34410
47204480#34465
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.06; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 47204346