Molecule card · MolClass #29138
863444
863444: 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
- 863444Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29138
- InChIKey
- JYZKKYDMIQUISY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1c3nn2c(nnc2s3)c4ccccc4
- Standard InChI
- InChI=1S/C16H12N4S/c1-11-7-5-6-10-13(11)15-19-20-14(17-18-16(20)21-15)12-8-3-2-4-9-12/h2-10H,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(sc13)-c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.505
- 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 · 863444