Molecule card · MolClass #33655
24821595
24821595: 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
- 24821595Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33655
- InChIKey
- XNMRPWZYTMZSDO-UHFFFAOYSA-N
- Canonical SMILES
- c3ccc(CNC1=Nc2ccccc2(CS1))nc3
- Standard InChI
- InChI=1S/C14H13N3S/c1-2-7-13-11(5-1)10-18-14(17-13)16-9-12-6-3-4-8-15-12/h1-8H,9-10H2,(H,16,17)
- Stored Murcko scaffold
- n1ccccc1CNC2=Nc3ccccc3CS2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.116
- 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 · 24821595