Molecule card · MolClass #29819
24824370
24824370: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24824370Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29819
- InChIKey
- LKOPFGJLDZUZJX-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc3ncc(c1ccsc1)c(N)n3(n2)
- Standard InChI
- InChI=1S/C9H8N6S/c10-7-6(5-1-2-16-4-5)3-12-9-13-8(11)14-15(7)9/h1-4H,10H2,(H2,11,14)
- Stored Murcko scaffold
- n1cnn2cc(cnc12)-c3cscc3
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.
- 24824342#37575
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.554
- 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 · 24824370