Molecule card · MolClass #31844
85272972
85272972: 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
- 85272972Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31844
- InChIKey
- SSJXRCYFOOLEKV-NDGVNHDXSA-N
- Canonical SMILES
- C=CCC(CCC=CC=CCCC=CC1CSC(=N1)C2CC2(C))OC
- Standard InChI
- InChI=1S/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3/b6-5+,10-8+,14-11-/t18-,19+,20-,21+/m0/s1
- Stored Murcko scaffold
- N1=C(SCC1)C2CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.57 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.614
- 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 · 85272972