Molecule card · MolClass #31860

17515502

17515502: 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: 17515502Antifungal Pump Inhibitors · compound_name
MolClass ID: 31860
InChIKey: WJJYEFXBOIKKPW-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)NNc2nc1ccc(cc1c(n2)c3ccccc3)Br
Standard InChI: InChI=1S/C19H19BrN4O/c1-19(2,3)17(25)23-24-18-21-15-10-9-13(20)11-14(15)16(22-18)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,23,25)(H,21,22,24)
Stored Murcko scaffold: n1cnc(-c2ccccc2)c3ccccc13

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.

1971303#15655
1947430#16952
2066357#17251
1522165#18188
24804831#29393
849924#31563
17412844#33107
26661932#33832
49679347#33875

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.016; 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 · 17515502