Molecule card · MolClass #28935

49642630

49642630: 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: 49642630Antifungal Pump Inhibitors · compound_name
MolClass ID: 28935
InChIKey: HHQKIJJIVZUIMN-UHFFFAOYSA-P
Canonical SMILES: C[N+](C)(C)CCNC(=O)c2cc[n+](Cc1ccccc1)c(C=NO)c2
Standard InChI: InChI=1S/C19H24N4O2/c1-23(2,3)12-10-20-19(24)17-9-11-22(18(13-17)14-21-25)15-16-7-5-4-6-8-16/h4-9,11,13-14H,10,12,15H2,1-3H3/p+2
Stored Murcko scaffold: c1ccc(cc1)C[n+]2ccccc2

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.

51089857#30694
51087964#31772
47202553#32279
22407061#40529

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.035; 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 · 49642630