Molecule card · MolClass #35050
17508204
17508204: 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
- 17508204Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35050
- InChIKey
- WBBVMMSAGSJBTM-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(cnc1SCC(=O)N3CCCc2ccccc23)c4ccccc4
- Standard InChI
- InChI=1S/C21H21N3OS/c1-23-19(17-8-3-2-4-9-17)14-22-21(23)26-15-20(25)24-13-7-11-16-10-5-6-12-18(16)24/h2-6,8-10,12,14H,7,11,13,15H2,1H3
- Stored Murcko scaffold
- n1cc([nH]c1SC[CH]N2c3ccccc3CCC2)-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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.79
- 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 · 17508204