Molecule card · MolClass #29393

24804831

24804831: 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: 24804831Antifungal Pump Inhibitors · compound_name
MolClass ID: 29393
InChIKey: WNJKNADHWJKYGZ-UHFFFAOYSA-N
Canonical SMILES: N=C(N)Nc2nc1ccccc1c(n2)c3ccccc3
Standard InChI: InChI=1S/C15H13N5/c16-14(17)20-15-18-12-9-5-4-8-11(12)13(19-15)10-6-2-1-3-7-10/h1-9H,(H4,16,17,18,19,20)
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
849924#31563
17515502#31860
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.202; 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 · 24804831