Molecule card · MolClass #28907
4251974
4251974: 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
- 4251974Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28907
- InChIKey
- FTDGQBYBKVZDRF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4N(Cc2ccc(C#N)cc2)n3cnnc3S4
- Standard InChI
- InChI=1S/C18H15N5OS/c1-24-16-8-6-15(7-9-16)17-22(23-12-20-21-18(23)25-17)11-14-4-2-13(10-19)3-5-14/h2-9,12,17H,11H2,1H3
- Stored Murcko scaffold
- n1nc2SC(c3ccccc3)N(n2c1)Cc4ccccc4
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
- 4
- 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
- 92.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.471
- 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 · 4251974