Molecule card · MolClass #34492
47170074
47170074: 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
- 47170074Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34492
- InChIKey
- WGDJQJACRVASFG-OQOJFCMRSA-N
- Canonical SMILES
- CN(c1ccccc1)c2ccc(cc2)C=C4C(=O)N(Cc3ccco3)C(=C(C#N)C(=O)C(C)(C)C)S4
- Standard InChI
- InChI=1S/C29H27N3O3S/c1-29(2,3)26(33)24(18-30)28-32(19-23-11-8-16-35-23)27(34)25(36-28)17-20-12-14-22(15-13-20)31(4)21-9-6-5-7-10-21/h5-17H,19H2,1-4H3/b25-17-,28-24-
- Stored Murcko scaffold
- o1cccc1CN2[CH]SC(=Cc3ccc(cc3)Nc4ccccc4)[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.636
- 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 · 47170074