Molecule card · MolClass #33063
49641832
49641832: 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
- 49641832Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33063
- InChIKey
- RCNRKQBMFCCLRP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)Nc2nc(cs2)c3ccc(O)cc3(O)
- Standard InChI
- InChI=1S/C15H13N3O2S/c1-9-4-5-16-14(6-9)18-15-17-12(8-21-15)11-3-2-10(19)7-13(11)20/h2-8,19-20H,1H3,(H,16,17,18)
- Stored Murcko scaffold
- n1ccccc1Nc2nc(cs2)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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 · 49641832