Molecule card · MolClass #35095
17504737
17504737: 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
- 17504737Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35095
- InChIKey
- IHUQJNWWFPKMFR-AQTBWJFISA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C=C3C(=O)N(CCC(=O)Nc2ccccc2)C(=O)S3
- Standard InChI
- InChI=1S/C21H20N2O5S/c1-27-16-9-8-14(12-17(16)28-2)13-18-20(25)23(21(26)29-18)11-10-19(24)22-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)/b18-13-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)CC[CH]Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.071
- 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 · 17504737