Molecule card · MolClass #31435
24823067
24823067: 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
- 24823067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31435
- InChIKey
- UXAWMTUAWVTKOR-UHFFFAOYSA-N
- Canonical SMILES
- CSc1cccc(c1)NC(=O)c2cnn3ccccc23
- Standard InChI
- InChI=1S/C15H13N3OS/c1-20-12-6-4-5-11(9-12)17-15(19)13-10-16-18-8-3-2-7-14(13)18/h2-10H,1H3,(H,17,19)
- Stored Murcko scaffold
- n1cc([CH]Nc2ccccc2)c3ccccn13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.211
- 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 · 24823067