Molecule card · MolClass #35133
17433526
17433526: 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
- 17433526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35133
- InChIKey
- BDZRGNXDZGNKAI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)NC(N2CCN(CC2)c3ccccn3)=S
- Standard InChI
- InChI=1S/C17H20N4OS/c1-22-15-6-4-5-14(13-15)19-17(23)21-11-9-20(10-12-21)16-7-2-3-8-18-16/h2-8,13H,9-12H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]Nc3ccccc3)CC2
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
- 4
- 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
- 72.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.696
- 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 · 17433526