Molecule card · MolClass #34888
57256533
57256533: 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
- 57256533Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34888
- InChIKey
- ZVNGMJUKHCHPQR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCS(=O)(=O)c1ccccc1(F))Nc2ccc(cc2)N3CCN(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C26H28FN3O3S/c27-24-8-4-5-9-25(24)34(32,33)19-14-26(31)28-22-10-12-23(13-11-22)30-17-15-29(16-18-30)20-21-6-2-1-3-7-21/h1-13H,14-20H2,(H,28,31)
- Stored Murcko scaffold
- S(c1ccccc1)CC[CH]Nc2ccc(cc2)N3CCN(Cc4ccccc4)CC3
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
- 6
- 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
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.217
- 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 · 57256533