Molecule card · MolClass #35168
17412330
17412330: 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
- 17412330Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35168
- InChIKey
- OEZWNIKWUNZGGV-BOPFTXTBSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C=C3C(=O)N=C(c2ccc(C)cc2)S3
- Standard InChI
- InChI=1S/C19H17NO3S/c1-12-4-7-14(8-5-12)19-20-18(21)17(24-19)11-13-6-9-15(22-2)16(10-13)23-3/h4-11H,1-3H3/b17-11-
- Stored Murcko scaffold
- N=1[CH]C(SC1c2ccccc2)=Cc3ccccc3
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.
- 24804069#45510
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.104
- 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 · 17412330