Molecule card · MolClass #34953
17516580
17516580: 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
- 17516580Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34953
- InChIKey
- XZKWPJBVQJAWPQ-OAMFTAOGSA-N
- Canonical SMILES
- CCOC(=O)c3c(N=CN(C)C)sc(C=NNc1ccccc1)c3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C23H23ClN4O2S/c1-4-30-23(29)21-20(16-10-12-17(24)13-11-16)19(31-22(21)25-15-28(2)3)14-26-27-18-8-6-5-7-9-18/h5-15,27H,4H2,1-3H3/b25-15+,26-14+
- Stored Murcko scaffold
- N(=Cc1sccc1-c2ccccc2)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
- 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
- 94.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.974 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.09
- 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 · 17516580