Molecule card · MolClass #28674
49716646
49716646: 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
- 49716646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28674
- InChIKey
- XVZQXXOECNJSLP-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cccc(c1)NC(=O)CSc3nncc2ccccc23
- Standard InChI
- InChI=1S/C16H13N3O2S/c20-13-6-3-5-12(8-13)18-15(21)10-22-16-14-7-2-1-4-11(14)9-17-19-16/h1-9,20H,10H2,(H,18,21)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2ccccc2)c3ccccc3c1
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.
- 17505200#48686
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.104
- 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 · 49716646