Molecule card · MolClass #34524
26670940
26670940: 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
- 26670940Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34524
- InChIKey
- OOUJDPHYZCFLMK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1cccs1)N4CN(Cc2ccco2)c3nc5ccccc5(nc34)
- Standard InChI
- InChI=1S/C18H14N4O3S2/c23-27(24,16-8-4-10-26-16)22-12-21(11-13-5-3-9-25-13)17-18(22)20-15-7-2-1-6-14(15)19-17/h1-10H,11-12H2
- Stored Murcko scaffold
- n1c2ccccc2nc3c1N(Sc4sccc4)CN3Cc5occc5
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
- 6
- 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
- 116.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.519
- 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 · 26670940