Molecule card · MolClass #33511
24821389
24821389: 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
- 24821389Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33511
- InChIKey
- MZKVNHNPGJCHNM-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc2c3CCC(C)Cc3(nc1ncnn12)
- Standard InChI
- InChI=1S/C13H17N5/c1-3-6-14-12-10-5-4-9(2)7-11(10)17-13-15-8-16-18(12)13/h3,8-9,14H,1,4-7H2,2H3
- Stored Murcko scaffold
- n1cnn2cc3c(nc12)CCCC3
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.
- 4256675#28883
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.097
- 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 · 24821389