Molecule card · MolClass #29210
56315105
56315105: 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
- 56315105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29210
- InChIKey
- XMOKQGRSXPSQDQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))SC(C)C(=O)NC3CCCCC3(C)
- Standard InChI
- InChI=1S/C17H25N5OS/c1-10-7-5-6-8-14(10)19-15(23)13(4)24-17-20-16-18-11(2)9-12(3)22(16)21-17/h9-10,13-14H,5-8H2,1-4H3,(H,19,23)
- Stored Murcko scaffold
- n1cccn2nc(nc12)SC[CH]NC3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.703
- 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 · 56315105