Molecule card · MolClass #35167
17411576
17411576: 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
- 17411576Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35167
- InChIKey
- OBVJTZIZWYNKSG-XLLHXKPXSA-N
- Canonical SMILES
- CCn1c(nnc1SCC(=O)NN=CC(C)=Cc2ccco2)c3ccccc3
- Standard InChI
- InChI=1S/C20H21N5O2S/c1-3-25-19(16-8-5-4-6-9-16)23-24-20(25)28-14-18(26)22-21-13-15(2)12-17-10-7-11-27-17/h4-13H,3,14H2,1-2H3,(H,22,26)/b15-12+,21-13+
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]NN=CC=Cc2occc2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.108
- 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 · 17411576