Molecule card · MolClass #27011
24811460
24811460: 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
- 24811460Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27011
- InChIKey
- DHKYIMDRZJINAR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCNc1nc(nc(n1)n2ccnc2)c3ccccc3
- Standard InChI
- InChI=1S/C17H20N6/c1-2-3-7-10-19-16-20-15(14-8-5-4-6-9-14)21-17(22-16)23-12-11-18-13-23/h4-6,8-9,11-13H,2-3,7,10H2,1H3,(H,19,20,21,22)
- Stored Murcko scaffold
- n1ccn(c1)-c2ncnc(n2)-c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.759
- 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 · 24811460