Molecule card · MolClass #27913
26662699
26662699: 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
- 26662699Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27913
- InChIKey
- TXTLCPGTCAUVNV-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(cs1)C24(CC3CC(C2)CC(C3)(C4)Cl)
- Standard InChI
- InChI=1S/C13H17ClN2S/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)10-6-17-11(15)16-10/h6,8-9H,1-5,7H2,(H2,15,16)
- Stored Murcko scaffold
- n1cscc1C23CC4CC(CC(C4)C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.609
- 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 · 26662699