Molecule card · MolClass #28548
49671224
49671224: 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
- 49671224Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28548
- InChIKey
- AWTOGESBXYCVMV-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(nc1)N2CCCNCC2
- Standard InChI
- InChI=1S/C11H14N4/c12-8-10-2-3-11(14-9-10)15-6-1-4-13-5-7-15/h2-3,9,13H,1,4-7H2
- Stored Murcko scaffold
- n1ccccc1N2CCNCCC2
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.
- 49671341#30445
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.312
- 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 · 49671224