Molecule card · MolClass #31227
4257489
4257489: 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
- 4257489Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31227
- InChIKey
- AOAAQIPOQIAMQM-UHFFFAOYSA-N
- Canonical SMILES
- Cc5cc(c2nc3c4c1CCCCc1sc4(ncn3(n2)))n(C)n5
- Standard InChI
- InChI=1S/C16H16N6S/c1-9-7-11(21(2)19-9)14-18-15-13-10-5-3-4-6-12(10)23-16(13)17-8-22(15)20-14/h7-8H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1ccc([nH]1)-c2nc3c4c(ncn3n2)sc5c4CCCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.184
- 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 · 4257489