Molecule card · MolClass #27320
864998
864998: 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
- 864998Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27320
- InChIKey
- UJPDSOXNCCGZEZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2cc(O)n3nc(NCc1cccs1)nc3(n2)
- Standard InChI
- InChI=1S/C13H15N5OS/c1-2-4-9-7-11(19)18-13(15-9)16-12(17-18)14-8-10-5-3-6-20-10/h3,5-7,19H,2,4,8H2,1H3,(H,14,17)
- Stored Murcko scaffold
- n1cccn2nc(nc12)NCc3sccc3
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.
- 14742780#45908
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
- 103.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.042
- 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 · 864998