Molecule card · MolClass #33369
24786874
24786874: 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
- 24786874Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33369
- InChIKey
- NLSRKKJKTCDJPW-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nn3c(cc(O)nc3(c2(N=Nc1ccc(O)cc1)))c4ccccc4
- Standard InChI
- InChI=1S/C18H14N6O2/c19-17-16(22-21-12-6-8-13(25)9-7-12)18-20-15(26)10-14(24(18)23-17)11-4-2-1-3-5-11/h1-10,25H,(H2,19,23)(H,20,26)
- Stored Murcko scaffold
- N(=Nc1cnn2c1nccc2-c3ccccc3)c4ccccc4
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.
- 17409042#28255
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 121.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.435
- 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 · 24786874