Molecule card · MolClass #33573
24822004
24822004: 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
- 24822004Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33573
- InChIKey
- YFTUTFOMSJUNFY-SOFGYWHQSA-N
- Canonical SMILES
- CN(C)C=CC(=O)c2cnc(c1ccccn1)s2
- Standard InChI
- InChI=1S/C13H13N3OS/c1-16(2)8-6-11(17)12-9-15-13(18-12)10-5-3-4-7-14-10/h3-9H,1-2H3/b8-6+
- Stored Murcko scaffold
- n1ccsc1-c2ncccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.036
- 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 · 24822004