Molecule card · MolClass #31058
17409441
17409441: 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
- 17409441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31058
- InChIKey
- KIMKGQVCXHWZFA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3ccnc2nc(nn23)Sc4ncc(cc4Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C18H11ClF3N5OS/c1-28-12-4-2-10(3-5-12)14-6-7-23-16-25-17(26-27(14)16)29-15-13(19)8-11(9-24-15)18(20,21)22/h2-9H,1H3
- Stored Murcko scaffold
- n1ccccc1Sc2nc3nccc(-c4ccccc4)n3n2
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.
- 17409656#51083
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.828 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.529
- 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 · 17409441