Molecule card · MolClass #31830
857944
857944: 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
- 857944Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31830
- InChIKey
- XVGJAWUKNIHRPR-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)NC(=C(C#N)C12(CCCCC1))SCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C19H19ClN4S/c20-14-6-4-13(5-7-14)12-25-18-16(11-22)19(8-2-1-3-9-19)15(10-21)17(23)24-18/h4-7,24H,1-3,8-9,12,23H2
- Stored Murcko scaffold
- S(C1=CC2(C=CN1)CCCCC2)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.
- 14727478#51826
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.197
- 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 · 857944