Molecule card · MolClass #34098
14743678
14743678: 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
- 14743678Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34098
- InChIKey
- QBZUUMYKMPGZHT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))SCC3=CC(=O)Oc4cc(O)ccc34
- Standard InChI
- InChI=1S/C17H14N4O3S/c1-9-5-10(2)21-16(18-9)19-17(20-21)25-8-11-6-15(23)24-14-7-12(22)3-4-13(11)14/h3-7,22H,8H2,1-2H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)SCC3=C[CH]Oc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.124
- 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 · 14743678