Molecule card · MolClass #33895
849151
849151: 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
- 849151Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33895
- InChIKey
- UITQMRRHNIWMJP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2c3ccccc3(nc2(c1cncs1)))NC4CCCC4
- Standard InChI
- InChI=1S/C17H18N4OS/c22-16(19-12-5-1-2-6-12)10-21-14-8-4-3-7-13(14)20-17(21)15-9-18-11-23-15/h3-4,7-9,11-12H,1-2,5-6,10H2,(H,19,22)
- Stored Murcko scaffold
- n1csc(c1)-c2nc3ccccc3n2C[CH]NC4CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.21
- 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 · 849151