Molecule card · MolClass #31216
24798940
24798940: 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
- 24798940Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31216
- InChIKey
- HGSYLZBSKXKEDB-UHFFFAOYSA-N
- Canonical SMILES
- CCn3ccnc3(CN(C)Cc1nc(no1)c2cccc(c2)Cl)
- Standard InChI
- InChI=1S/C16H18ClN5O/c1-3-22-8-7-18-14(22)10-21(2)11-15-19-16(20-23-15)12-5-4-6-13(17)9-12/h4-9H,3,10-11H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CNCc3ncc[nH]3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.801 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.921
- 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 · 24798940