Molecule card · MolClass #34368

49670698

49670698: 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: 49670698Antifungal Pump Inhibitors · compound_name
MolClass ID: 34368
InChIKey: OQMPXUMLSSAPAM-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(C=Cc1ccc(cc1)N(C)C)[n+](C)c2
Standard InChI: InChI=1S/C17H21N2/c1-14-5-9-17(19(4)13-14)12-8-15-6-10-16(11-7-15)18(2)3/h5-13H,1-4H3/q+1
Stored Murcko scaffold: c1ccc(cc1)C=Cc2cccc[nH+]2

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.

49649400#34402
49649053#34403
49649378#34406
47204454#34466

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 7.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.147; 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 · 49670698