Molecule card · MolClass #35353
14720776
14720776: 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
- 14720776Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35353
- InChIKey
- BBZSSRIOBRCLFZ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NC1CCCC1)c2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C21H27N3O4S2/c25-29(26,22-18-6-4-5-7-18)20-10-12-21(13-11-20)30(27,28)24-16-14-23(15-17-24)19-8-2-1-3-9-19/h1-3,8-13,18,22H,4-7,14-17H2
- Stored Murcko scaffold
- S(NC1CCCC1)c2ccc(SN3CCN(c4ccccc4)CC3)cc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.149
- 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 · 14720776