Molecule card · MolClass #34591
24830125
24830125: 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
- 24830125Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34591
- InChIKey
- YXIJJCIYIZRUOQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2nc(cc(C)c2(c1))n3nc(C)cc3(N)
- Standard InChI
- InChI=1S/C16H18N4/c1-9-5-11(3)16-13(6-9)10(2)7-15(18-16)20-14(17)8-12(4)19-20/h5-8H,17H2,1-4H3
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3cc2
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.
- 1930747#15373
- Cc1cc(C)n(n1)c1cc(C)c2ccccc2n1#152398
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.95
- 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 · 24830125