Molecule card · MolClass #35389
4264832
4264832: 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
- 4264832Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35389
- InChIKey
- QBSPAEJMRDXZOA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1nnc(o1)c2ccccc2)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C20H20N4O2S/c25-18(24-13-11-23(12-14-24)17-9-5-2-6-10-17)15-27-20-22-21-19(26-20)16-7-3-1-4-8-16/h1-10H,11-15H2
- Stored Murcko scaffold
- n1nc(oc1SC[CH]N2CCN(c3ccccc3)CC2)-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.
- AZM536#92532
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.624
- 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 · 4264832