Molecule card · MolClass #27678
85198200
85198200: 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
- 85198200Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27678
- InChIKey
- GUTOGDLQHGZYDI-FCDQGJHFSA-N
- Canonical SMILES
- CCCC(C#Cc1ccsc1)=C3c4ccccc4(C(=O)N3(c2ccccc2))
- Standard InChI
- InChI=1S/C24H19NOS/c1-2-8-19(14-13-18-15-16-27-17-18)23-21-11-6-7-12-22(21)24(26)25(23)20-9-4-3-5-10-20/h3-7,9-12,15-17H,2,8H2,1H3/b23-19+
- Stored Murcko scaffold
- C(#Cc1cscc1)C=C2c3ccccc3[CH]N2c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.445
- 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 · 85198200