Molecule card · MolClass #34404
49648686
49648686: 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
- 49648686Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34404
- InChIKey
- UFPSLFRMJFJQLX-UHFFFAOYSA-N
- Canonical SMILES
- CN4CCCC4(CCNc1ccc3c(c1)C(=O)c2ccccc2S3)
- Standard InChI
- InChI=1S/C20H22N2OS/c1-22-12-4-5-15(22)10-11-21-14-8-9-19-17(13-14)20(23)16-6-2-3-7-18(16)24-19/h2-3,6-9,13,15,21H,4-5,10-12H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2[CH]c3cc(ccc13)NCCC4NCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.149
- 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 · 49648686