Molecule card · MolClass #32770
3712088
3712088: 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
- 3712088Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32770
- InChIKey
- XCIYLMKSXQPCOL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))SCc3ncc(o3)c4ccccc4
- Standard InChI
- InChI=1S/C17H15N5OS/c1-11-8-12(2)22-16(19-11)20-17(21-22)24-10-15-18-9-14(23-15)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)SCc3ncc(o3)-c4ccccc4
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
- 94.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.616
- 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 · 3712088