Molecule card · MolClass #32418
49665439
49665439: 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
- 49665439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32418
- InChIKey
- BMQNEEORMOGLFT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)NNC(=O)CSc3ncnc2c3(cnn2(c1ccccc1Cl))
- Standard InChI
- InChI=1S/C17H17ClN6O2S/c1-10(2)16(26)23-22-14(25)8-27-17-11-7-21-24(15(11)19-9-20-17)13-6-4-3-5-12(13)18/h3-7,9-10H,8H2,1-2H3,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.876 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.738
- 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 · 49665439