Molecule card · MolClass #28968
4258029
4258029: 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
- 4258029Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28968
- InChIKey
- BKZOIKUBPIWBKV-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(C=C(c1ccccc12)Sc4nc3ccccc3s4)
- Standard InChI
- InChI=1S/C15H9NO2S3/c17-21(18)9-13(10-5-1-4-8-14(10)21)20-15-16-11-6-2-3-7-12(11)19-15/h1-9H
- Stored Murcko scaffold
- n1c(sc2ccccc12)Sc3csc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.268
- 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 · 4258029