Molecule card · MolClass #33282
17415091
17415091: 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
- 17415091Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33282
- InChIKey
- NZDKEWPGFOWNAT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)Sc4c(O)nc2ccccc2c4(c3ccccc3)
- Standard InChI
- InChI=1S/C20H15N3O2S/c1-12-11-16(24)23-20(21-12)26-18-17(13-7-3-2-4-8-13)14-9-5-6-10-15(14)22-19(18)25/h2-11H,1H3,(H,22,25)(H,21,23,24)
- Stored Murcko scaffold
- n1cccnc1Sc2cnc3ccccc3c2-c4ccccc4
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.
- 17506801#48061
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 104.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.015
- 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 · 17415091